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

C30H41F2N5O2S — CID 122668184

IUPACN-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
InChIInChI=1S/C30H41F2N5O2S/c1-19-33-27-17-35(20(2)38)12-8-28(27)37(19)25-15-23-3-4-24(16-25)36(23)13-7-26(22-9-14-40-18-22)34-29(39)21-5-10-30(31,32)11-6-21/h9,14,18,21,23-26H,3-8,10-13,15-17H2,1-2H3,(H,34,39)/t23?,24?,25?,26-/m0/s1
InChIKeyCHNHYOHQPDHUOP-ILVMPNSOSA-N
MW573.75 g/mol
LogP5.40
Rot. Bonds7

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

N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 122668184) has the molecular formula C30H41F2N5O2S and a molecular weight of 573.75 g/mol. Its IUPAC name is N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID122668184
Molecular FormulaC30H41F2N5O2S
Molecular Weight573.75 g/mol
Exact Mass573.29
IUPAC NameN-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
InChIInChI=1S/C30H41F2N5O2S/c1-19-33-27-17-35(20(2)38)12-8-28(27)37(19)25-15-23-3-4-24(16-25)36(23)13-7-26(22-9-14-40-18-22)34-29(39)21-5-10-30(31,32)11-6-21/h9,14,18,21,23-26H,3-8,10-13,15-17H2,1-2H3,(H,34,39)/t23?,24?,25?,26-/m0/s1
InChIKeyCHNHYOHQPDHUOP-ILVMPNSOSA-N
XLogP5.40
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 122668184) is N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide is CC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1.
What is the InChIKey of N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is CHNHYOHQPDHUOP-ILVMPNSOSA-N. The full InChI is InChI=1S/C30H41F2N5O2S/c1-19-33-27-17-35(20(2)38)12-8-28(27)37(19)25-15-23-3-4-24(16-25)36(23)13-7-26(22-9-14-40-18-22)34-29(39)21-5-10-30(31,32)11-6-21/h9,14,18,21,23-26H,3-8,10-13,15-17H2,1-2H3,(H,34,39)/t23?,24?,25?,26-/m0/s1.
What are the key properties of N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 573.75 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-ylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 122668184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).