N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

C30H33ClF2N6O6 — CID 156807815

IUPACN-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@H]5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO
InChIInChI=1S/C29H31ClF2N6O4.CH2O2/c1-36-22(20-5-6-23(42-2)26(32)25(20)31)16-34-27(36)28(40)35-18-3-4-19(21(30)14-18)29(41)38-11-9-37(10-12-38)24(39)13-17-7-8-33-15-17;2-1-3/h3-6,14,16-17,33H,7-13,15H2,1-2H3,(H,35,40);1H,(H,2,3)/t17-;/m1./s1
InChIKeyFVUDJBRWXGCDEK-UNTBIKODSA-N
MW647.08 g/mol
LogP3.26
Rot. Bonds7

About N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 156807815) has the molecular formula C30H33ClF2N6O6 and a molecular weight of 647.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
PubChem CID156807815
Molecular FormulaC30H33ClF2N6O6
Molecular Weight647.08 g/mol
Exact Mass646.21
IUPAC NameN-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@H]5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO
InChIInChI=1S/C29H31ClF2N6O4.CH2O2/c1-36-22(20-5-6-23(42-2)26(32)25(20)31)16-34-27(36)28(40)35-18-3-4-19(21(30)14-18)29(41)38-11-9-37(10-12-38)24(39)13-17-7-8-33-15-17;2-1-3/h3-6,14,16-17,33H,7-13,15H2,1-2H3,(H,35,40);1H,(H,2,3)/t17-;/m1./s1
InChIKeyFVUDJBRWXGCDEK-UNTBIKODSA-N
XLogP3.26
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.08
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?
The IUPAC name of N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (CID 156807815) is N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.
What is the SMILES notation for N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?
The canonical SMILES for N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C[C@H]5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F.O=CO.
What is the InChIKey of N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?
The InChIKey is FVUDJBRWXGCDEK-UNTBIKODSA-N. The full InChI is InChI=1S/C29H31ClF2N6O4.CH2O2/c1-36-22(20-5-6-23(42-2)26(32)25(20)31)16-34-27(36)28(40)35-18-3-4-19(21(30)14-18)29(41)38-11-9-37(10-12-38)24(39)13-17-7-8-33-15-17;2-1-3/h3-6,14,16-17,33H,7-13,15H2,1-2H3,(H,35,40);1H,(H,2,3)/t17-;/m1./s1.
What are the key properties of N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?
N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 647.08 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[2-[(3R)-pyrrolidin-3-yl]acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 156807815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).