N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C31H39F2N7O2S — CID 90043925

IUPACN-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNCC(C)(C)C)cnc21
InChIInChI=1S/C31H39F2N7O2S/c1-30(2,3)13-20(14-34)28(42)39-11-7-8-21(39)17-40-26-22(12-19(16-36-26)15-35-18-31(4,5)6)37-29(40)38-27(41)24-10-9-23(43-24)25(32)33/h9-10,12-13,16,21,25,35H,7-8,11,15,17-18H2,1-6H3,(H,37,38,41)/t21-/m1/s1
InChIKeyDZTVDBKFLHTZCP-OAQYLSRUSA-N
MW611.76 g/mol
LogP6.31
Rot. Bonds9

About N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 90043925) has the molecular formula C31H39F2N7O2S and a molecular weight of 611.76 g/mol. Its IUPAC name is N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID90043925
Molecular FormulaC31H39F2N7O2S
Molecular Weight611.76 g/mol
Exact Mass611.29
IUPAC NameN-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNCC(C)(C)C)cnc21
InChIInChI=1S/C31H39F2N7O2S/c1-30(2,3)13-20(14-34)28(42)39-11-7-8-21(39)17-40-26-22(12-19(16-36-26)15-35-18-31(4,5)6)37-29(40)38-27(41)24-10-9-23(43-24)25(32)33/h9-10,12-13,16,21,25,35H,7-8,11,15,17-18H2,1-6H3,(H,37,38,41)/t21-/m1/s1
InChIKeyDZTVDBKFLHTZCP-OAQYLSRUSA-N
XLogP6.31
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-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-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 90043925) is N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(CNCC(C)(C)C)cnc21.
What is the InChIKey of N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is DZTVDBKFLHTZCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39F2N7O2S/c1-30(2,3)13-20(14-34)28(42)39-11-7-8-21(39)17-40-26-22(12-19(16-36-26)15-35-18-31(4,5)6)37-29(40)38-27(41)24-10-9-23(43-24)25(32)33/h9-10,12-13,16,21,25,35H,7-8,11,15,17-18H2,1-6H3,(H,37,38,41)/t21-/m1/s1.
What are the key properties of N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 611.76 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]imidazo[4,5-b]pyridin-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90043925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).