(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate

C35H35ClF2N10O4 — CID 175590436

IUPAC(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate
SMILESCc1ccc(OC(=O)N(N)CCn2cc(-c3ccc(-c4cnc(C(=O)Nc5ccc(C(=O)N6CCNCC6)c(Cl)c5)n4C)c(F)c3F)c(C)n2)cn1
InChIInChI=1S/C35H35ClF2N10O4/c1-20-4-6-23(17-41-20)52-35(51)48(39)15-14-47-19-27(21(2)44-47)24-8-9-26(31(38)30(24)37)29-18-42-32(45(29)3)33(49)43-22-5-7-25(28(36)16-22)34(50)46-12-10-40-11-13-46/h4-9,16-19,40H,10-15,39H2,1-3H3,(H,43,49)
InChIKeyINKCYEPJIFCLET-UHFFFAOYSA-N
MW733.18 g/mol
LogP4.57
Rot. Bonds9

About (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate

(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate (PubChem CID 175590436) has the molecular formula C35H35ClF2N10O4 and a molecular weight of 733.18 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate
PubChem CID175590436
Molecular FormulaC35H35ClF2N10O4
Molecular Weight733.18 g/mol
Exact Mass732.25
IUPAC Name(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate
SMILESCc1ccc(OC(=O)N(N)CCn2cc(-c3ccc(-c4cnc(C(=O)Nc5ccc(C(=O)N6CCNCC6)c(Cl)c5)n4C)c(F)c3F)c(C)n2)cn1
InChIInChI=1S/C35H35ClF2N10O4/c1-20-4-6-23(17-41-20)52-35(51)48(39)15-14-47-19-27(21(2)44-47)24-8-9-26(31(38)30(24)37)29-18-42-32(45(29)3)33(49)43-22-5-7-25(28(36)16-22)34(50)46-12-10-40-11-13-46/h4-9,16-19,40H,10-15,39H2,1-3H3,(H,43,49)
InChIKeyINKCYEPJIFCLET-UHFFFAOYSA-N
XLogP4.57
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.18
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-[1-[2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-1-methylimidazole-2-carboxamide
CID 175590456
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166473774
N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;hydrochloride
CID 166463525
tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 166473914
N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474323
[5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate
CID 166473943
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807902
N-[3-chloro-4-[4-(2-piperidin-4-ylacetyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 165176957
tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166474118
N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide
CID 166677211
1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-piperidin-4-ylpiperidine-4-carboxamide
CID 156807644
N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474008

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate?
The IUPAC name of (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate (CID 175590436) is (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate is Cc1ccc(OC(=O)N(N)CCn2cc(-c3ccc(-c4cnc(C(=O)Nc5ccc(C(=O)N6CCNCC6)c(Cl)c5)n4C)c(F)c3F)c(C)n2)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate?
The InChIKey is INKCYEPJIFCLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N10O4/c1-20-4-6-23(17-41-20)52-35(51)48(39)15-14-47-19-27(21(2)44-47)24-8-9-26(31(38)30(24)37)29-18-42-32(45(29)3)33(49)43-22-5-7-25(28(36)16-22)34(50)46-12-10-40-11-13-46/h4-9,16-19,40H,10-15,39H2,1-3H3,(H,43,49).
What are the key properties of (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate?
(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate has a molecular weight of 733.18 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 175590436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).