N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C37H45ClF2N8O5 — CID 166474696

IUPACN-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5CO)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C37H45ClF2N8O5/c1-6-23(11-12-44(2)3)36(51)46-13-15-47(16-14-46)37(52)26-8-7-24(19-29(26)38)42-35(50)34-41-20-31(45(34)4)27-10-9-25(32(39)33(27)40)28-21-48(17-18-53-5)43-30(28)22-49/h7-10,19-21,23,49H,6,11-18,22H2,1-5H3,(H,42,50)
InChIKeyJERGFRMUOJZTTM-UHFFFAOYSA-N
MW755.27 g/mol
LogP4.54
Rot. Bonds14

About N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474696) has the molecular formula C37H45ClF2N8O5 and a molecular weight of 755.27 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166474696
Molecular FormulaC37H45ClF2N8O5
Molecular Weight755.27 g/mol
Exact Mass754.32
IUPAC NameN-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5CO)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C37H45ClF2N8O5/c1-6-23(11-12-44(2)3)36(51)46-13-15-47(16-14-46)37(52)26-8-7-24(19-29(26)38)42-35(50)34-41-20-31(45(34)4)27-10-9-25(32(39)33(27)40)28-21-48(17-18-53-5)43-30(28)22-49/h7-10,19-21,23,49H,6,11-18,22H2,1-5H3,(H,42,50)
InChIKeyJERGFRMUOJZTTM-UHFFFAOYSA-N
XLogP4.54
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.27
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474696) is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5CO)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is JERGFRMUOJZTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClF2N8O5/c1-6-23(11-12-44(2)3)36(51)46-13-15-47(16-14-46)37(52)26-8-7-24(19-29(26)38)42-35(50)34-41-20-31(45(34)4)27-10-9-25(32(39)33(27)40)28-21-48(17-18-53-5)43-30(28)22-49/h7-10,19-21,23,49H,6,11-18,22H2,1-5H3,(H,42,50).
What are the key properties of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 755.27 g/mol, XLogP of 4.54, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).