N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C26H16Cl3F4N9O2 — CID 118402634

IUPACN-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc(Cl)cc(F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H16Cl3F4N9O2/c27-14-8-16(23(43)35-11-13-4-1-2-5-17(13)28)21(19(30)9-14)36-24(44)20-10-15(12-41-39-25(37-40-41)26(31,32)33)38-42(20)22-18(29)6-3-7-34-22/h1-10H,11-12H2,(H,35,43)(H,36,44)
InChIKeyDAIVKIVIYFWWLV-UHFFFAOYSA-N
MW668.83 g/mol
LogP5.60
Rot. Bonds8

About N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 118402634) has the molecular formula C26H16Cl3F4N9O2 and a molecular weight of 668.83 g/mol. Its IUPAC name is N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID118402634
Molecular FormulaC26H16Cl3F4N9O2
Molecular Weight668.83 g/mol
Exact Mass667.04
IUPAC NameN-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1cc(Cl)cc(F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H16Cl3F4N9O2/c27-14-8-16(23(43)35-11-13-4-1-2-5-17(13)28)21(19(30)9-14)36-24(44)20-10-15(12-41-39-25(37-40-41)26(31,32)33)38-42(20)22-18(29)6-3-7-34-22/h1-10H,11-12H2,(H,35,43)(H,36,44)
InChIKeyDAIVKIVIYFWWLV-UHFFFAOYSA-N
XLogP5.60
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565706
N-[4-chloro-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565704
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530115
N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565765
N-[4-chloro-2-methyl-6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565710
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066416
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(oxetan-3-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565650
N-[3-chloro-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 90304643
1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58066411
1-(3-chloro-2-pyridinyl)-N-[3-iodo-6-methyl-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 88565768
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58559399

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 118402634) is N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is O=C(NCc1ccccc1Cl)c1cc(Cl)cc(F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is DAIVKIVIYFWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3F4N9O2/c27-14-8-16(23(43)35-11-13-4-1-2-5-17(13)28)21(19(30)9-14)36-24(44)20-10-15(12-41-39-25(37-40-41)26(31,32)33)38-42(20)22-18(29)6-3-7-34-22/h1-10H,11-12H2,(H,35,43)(H,36,44).
What are the key properties of N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 668.83 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2-chlorophenyl)methylcarbamoyl]-6-fluorophenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 118402634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).