N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide

C31H34FN5O3S — CID 52940645

IUPACN-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
SMILESCc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
InChIInChI=1S/C31H34FN5O3S/c1-20-34-29-12-14-33-19-30(29)37(20)26-17-24-8-9-25(18-26)36(24)15-13-28(22-4-3-5-23(32)16-22)35-31(38)21-6-10-27(11-7-21)41(2,39)40/h3-7,10-12,14,16,19,24-26,28H,8-9,13,15,17-18H2,1-2H3,(H,35,38)/t24-,25+,26?,28-/m0/s1
InChIKeyUKARXKHMHIZUFA-BXGNMYTQSA-N
MW575.71 g/mol
LogP5.01
Rot. Bonds8

About N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide (PubChem CID 52940645) has the molecular formula C31H34FN5O3S and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
PubChem CID52940645
Molecular FormulaC31H34FN5O3S
Molecular Weight575.71 g/mol
Exact Mass575.24
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
SMILESCc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
InChIInChI=1S/C31H34FN5O3S/c1-20-34-29-12-14-33-19-30(29)37(20)26-17-24-8-9-25(18-26)36(24)15-13-28(22-4-3-5-23(32)16-22)35-31(38)21-6-10-27(11-7-21)41(2,39)40/h3-7,10-12,14,16,19,24-26,28H,8-9,13,15,17-18H2,1-2H3,(H,35,38)/t24-,25+,26?,28-/m0/s1
InChIKeyUKARXKHMHIZUFA-BXGNMYTQSA-N
XLogP5.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide (CID 52940645) is N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide is Cc1nc2ccncc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?
The InChIKey is UKARXKHMHIZUFA-BXGNMYTQSA-N. The full InChI is InChI=1S/C31H34FN5O3S/c1-20-34-29-12-14-33-19-30(29)37(20)26-17-24-8-9-25(18-26)36(24)15-13-28(22-4-3-5-23(32)16-22)35-31(38)21-6-10-27(11-7-21)41(2,39)40/h3-7,10-12,14,16,19,24-26,28H,8-9,13,15,17-18H2,1-2H3,(H,35,38)/t24-,25+,26?,28-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide?
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide has a molecular weight of 575.71 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 52940645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).