N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C29H32ClF2N7O3 — CID 165176912

IUPACN-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCN1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OCC#N)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C29H32ClF2N7O3/c1-36(2)10-4-11-38-12-14-39(15-13-38)29(41)20-6-5-19(17-22(20)30)35-28(40)27-34-18-23(37(27)3)21-7-8-24(42-16-9-33)26(32)25(21)31/h5-8,17-18H,4,10-16H2,1-3H3,(H,35,40)
InChIKeyUVHPYNUTHCSELY-UHFFFAOYSA-N
MW600.07 g/mol
LogP3.88
Rot. Bonds10

About N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 165176912) has the molecular formula C29H32ClF2N7O3 and a molecular weight of 600.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID165176912
Molecular FormulaC29H32ClF2N7O3
Molecular Weight600.07 g/mol
Exact Mass599.22
IUPAC NameN-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCN(C)CCCN1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OCC#N)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C29H32ClF2N7O3/c1-36(2)10-4-11-38-12-14-39(15-13-38)29(41)20-6-5-19(17-22(20)30)35-28(40)27-34-18-23(37(27)3)21-7-8-24(42-16-9-33)26(32)25(21)31/h5-8,17-18H,4,10-16H2,1-3H3,(H,35,40)
InChIKeyUVHPYNUTHCSELY-UHFFFAOYSA-N
XLogP3.88
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.07
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 165176912) is N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is CN(C)CCCN1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(OCC#N)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is UVHPYNUTHCSELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N7O3/c1-36(2)10-4-11-38-12-14-39(15-13-38)29(41)20-6-5-19(17-22(20)30)35-28(40)27-34-18-23(37(27)3)21-7-8-24(42-16-9-33)26(32)25(21)31/h5-8,17-18H,4,10-16H2,1-3H3,(H,35,40).
What are the key properties of N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 600.07 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]phenyl]-5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 165176912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).