(6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one

C33H28F2N6O4S2 — CID 167061654

IUPAC(6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1cnc2nc([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)n(-c3nc(-c4ccc(CS(C)(=O)=O)cc4)cs3)c2c1
InChIInChI=1S/C33H28F2N6O4S2/c1-18-30(19(2)45-39-18)22-13-28-31(36-15-22)38-32(27-5-4-6-29(42)40(27)23-11-12-24(34)25(35)14-23)41(28)33-37-26(16-46-33)21-9-7-20(8-10-21)17-47(3,43)44/h7-16,27H,4-6,17H2,1-3H3/t27-/m0/s1
InChIKeyBCASHUZZCRKADW-MHZLTWQESA-N
MW674.76 g/mol
LogP6.90
Rot. Bonds7

About (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one

(6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one (PubChem CID 167061654) has the molecular formula C33H28F2N6O4S2 and a molecular weight of 674.76 g/mol. Its IUPAC name is (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one
PubChem CID167061654
Molecular FormulaC33H28F2N6O4S2
Molecular Weight674.76 g/mol
Exact Mass674.16
IUPAC Name(6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1cnc2nc([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)n(-c3nc(-c4ccc(CS(C)(=O)=O)cc4)cs3)c2c1
InChIInChI=1S/C33H28F2N6O4S2/c1-18-30(19(2)45-39-18)22-13-28-31(36-15-22)38-32(27-5-4-6-29(42)40(27)23-11-12-24(34)25(35)14-23)41(28)33-37-26(16-46-33)21-9-7-20(8-10-21)17-47(3,43)44/h7-16,27H,4-6,17H2,1-3H3/t27-/m0/s1
InChIKeyBCASHUZZCRKADW-MHZLTWQESA-N
XLogP6.90
TPSA124.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one?
The IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one (CID 167061654) is (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one is Cc1noc(C)c1-c1cnc2nc([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)n(-c3nc(-c4ccc(CS(C)(=O)=O)cc4)cs3)c2c1.
What is the InChIKey of (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one?
The InChIKey is BCASHUZZCRKADW-MHZLTWQESA-N. The full InChI is InChI=1S/C33H28F2N6O4S2/c1-18-30(19(2)45-39-18)22-13-28-31(36-15-22)38-32(27-5-4-6-29(42)40(27)23-11-12-24(34)25(35)14-23)41(28)33-37-26(16-46-33)21-9-7-20(8-10-21)17-47(3,43)44/h7-16,27H,4-6,17H2,1-3H3/t27-/m0/s1.
What are the key properties of (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one?
(6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one has a molecular weight of 674.76 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,4-difluorophenyl)-6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[4-(methylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]imidazo[4,5-b]pyridin-2-yl]piperidin-2-one is sourced from PubChem (CID 167061654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).