N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C31H27Cl2F3N10O2 — CID 58047857

IUPACN-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C31H27Cl2F3N10O2/c1-18-12-20(32)13-23(28(47)38-21-9-11-44(16-21)15-19-6-3-2-4-7-19)26(18)39-29(48)25-14-22(17-45-42-30(40-43-45)31(34,35)36)41-46(25)27-24(33)8-5-10-37-27/h2-8,10,12-14,21H,9,11,15-17H2,1H3,(H,38,47)(H,39,48)
InChIKeyLLJMEFYROAOMMT-UHFFFAOYSA-N
MW699.53 g/mol
LogP5.19
Rot. Bonds9

About N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047857) has the molecular formula C31H27Cl2F3N10O2 and a molecular weight of 699.53 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58047857
Molecular FormulaC31H27Cl2F3N10O2
Molecular Weight699.53 g/mol
Exact Mass698.16
IUPAC NameN-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C31H27Cl2F3N10O2/c1-18-12-20(32)13-23(28(47)38-21-9-11-44(16-21)15-19-6-3-2-4-7-19)26(18)39-29(48)25-14-22(17-45-42-30(40-43-45)31(34,35)36)41-46(25)27-24(33)8-5-10-37-27/h2-8,10,12-14,21H,9,11,15-17H2,1H3,(H,38,47)(H,39,48)
InChIKeyLLJMEFYROAOMMT-UHFFFAOYSA-N
XLogP5.19
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047857) is N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is LLJMEFYROAOMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2F3N10O2/c1-18-12-20(32)13-23(28(47)38-21-9-11-44(16-21)15-19-6-3-2-4-7-19)26(18)39-29(48)25-14-22(17-45-42-30(40-43-45)31(34,35)36)41-46(25)27-24(33)8-5-10-37-27/h2-8,10,12-14,21H,9,11,15-17H2,1H3,(H,38,47)(H,39,48).
What are the key properties of N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 699.53 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrolidin-3-yl)carbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).