4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide

C32H45F2N5O2S — CID 122668179

IUPAC4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide
SMILESCc1nc2c(n1C1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C32H45F2N5O2S/c1-20(2)31(41)37-13-9-29-28(18-37)35-21(3)39(29)26-16-24-4-5-25(17-26)38(24)14-8-27(23-10-15-42-19-23)36-30(40)22-6-11-32(33,34)12-7-22/h10,15,19-20,22,24-27H,4-9,11-14,16-18H2,1-3H3,(H,36,40)/t24-,25+,26?,27-/m0/s1
InChIKeyXADGEXPZZCPUIH-UEEAVMEZSA-N
MW601.81 g/mol
LogP6.03
Rot. Bonds8

About 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide (PubChem CID 122668179) has the molecular formula C32H45F2N5O2S and a molecular weight of 601.81 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide
PubChem CID122668179
Molecular FormulaC32H45F2N5O2S
Molecular Weight601.81 g/mol
Exact Mass601.33
IUPAC Name4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide
SMILESCc1nc2c(n1C1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C32H45F2N5O2S/c1-20(2)31(41)37-13-9-29-28(18-37)35-21(3)39(29)26-16-24-4-5-25(17-26)38(24)14-8-27(23-10-15-42-19-23)36-30(40)22-6-11-32(33,34)12-7-22/h10,15,19-20,22,24-27H,4-9,11-14,16-18H2,1-3H3,(H,36,40)/t24-,25+,26?,27-/m0/s1
InChIKeyXADGEXPZZCPUIH-UEEAVMEZSA-N
XLogP6.03
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.81
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-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 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide (CID 122668179) is 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide is Cc1nc2c(n1C1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2.
What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide?
The InChIKey is XADGEXPZZCPUIH-UEEAVMEZSA-N. The full InChI is InChI=1S/C32H45F2N5O2S/c1-20(2)31(41)37-13-9-29-28(18-37)35-21(3)39(29)26-16-24-4-5-25(17-26)38(24)14-8-27(23-10-15-42-19-23)36-30(40)22-6-11-32(33,34)12-7-22/h10,15,19-20,22,24-27H,4-9,11-14,16-18H2,1-3H3,(H,36,40)/t24-,25+,26?,27-/m0/s1.
What are the key properties of 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide has a molecular weight of 601.81 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122668179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).