1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C68H54BrCl2F10N29O6 — CID 157103274

IUPAC1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H22ClF3N10O2.C22H16BrF3N10O2.C21H16ClF4N9O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20;1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18;1-10-6-11(23)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(24,25)26)31-35(15)17-14(22)4-3-5-28-17/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40);4-9H,10H2,1,3H3,(H,28,37)(H,30,38);3-8H,9H2,1-2H3,(H,27,36)(H,29,37)
InChIKeyAFZYZFYTSNTVAB-UHFFFAOYSA-N
MW1714.17 g/mol
LogP11.20
Rot. Bonds18

About 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 157103274) has the molecular formula C68H54BrCl2F10N29O6 and a molecular weight of 1714.17 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID157103274
Molecular FormulaC68H54BrCl2F10N29O6
Molecular Weight1714.17 g/mol
Exact Mass1711.32
IUPAC Name1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H22ClF3N10O2.C22H16BrF3N10O2.C21H16ClF4N9O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20;1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18;1-10-6-11(23)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(24,25)26)31-35(15)17-14(22)4-3-5-28-17/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40);4-9H,10H2,1,3H3,(H,28,37)(H,30,38);3-8H,9H2,1-2H3,(H,27,36)(H,29,37)
InChIKeyAFZYZFYTSNTVAB-UHFFFAOYSA-N
XLogP11.20
TPSA406.25 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001714.17
LogP ≤ 511.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46243977
N-[4-bromo-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 46244058
N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58047751
2-(3-chloropyridin-2-yl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-5-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 58047935
2-(3-chloropyridin-2-yl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 58047940
2-(3-chloropyridin-2-yl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 58047943
2-(3-chloropyridin-2-yl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxamide
CID 58047947
1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066412
N-[4-bromo-2-(isocyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066414
1-(3-bromo-2-pyridinyl)-N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066415
1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066418
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58559392

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 157103274) is 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Br)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is AFZYZFYTSNTVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N10O2.C22H16BrF3N10O2.C21H16ClF4N9O2/c1-13-9-14(30-5)10-16(21(40)33-24(2,3)4)19(13)32-22(41)18-11-15(12-38-36-23(34-37-38)25(27,28)29)35-39(18)20-17(26)7-6-8-31-20;1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18;1-10-6-11(23)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(24,25)26)31-35(15)17-14(22)4-3-5-28-17/h6-11H,12H2,1-4H3,(H,32,41)(H,33,40);4-9H,10H2,1,3H3,(H,28,37)(H,30,38);3-8H,9H2,1-2H3,(H,27,36)(H,29,37).
What are the key properties of 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 1714.17 g/mol, XLogP of 11.20, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 157103274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).