5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one

C30H39FN8O4S — CID 59892793

IUPAC5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one
SMILESCN(C)c1ccc2c(n1)n(C1CCN(C[C@H](O)Cn3nc(-c4ccc(F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C
InChIInChI=1S/C30H39FN8O4S/c1-34(2)27-10-9-26-29(32-27)39(30(41)35(26)3)22-11-14-36(15-12-22)17-23(40)18-38-25-13-16-37(44(4,42)43)19-24(25)28(33-38)20-5-7-21(31)8-6-20/h5-10,22-23,40H,11-19H2,1-4H3/t23-/m0/s1
InChIKeyFKDSQFBEDNRDDM-QHCPKHFHSA-N
MW626.76 g/mol
LogP1.82
Rot. Bonds8

About 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one

5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 59892793) has the molecular formula C30H39FN8O4S and a molecular weight of 626.76 g/mol. Its IUPAC name is 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one
PubChem CID59892793
Molecular FormulaC30H39FN8O4S
Molecular Weight626.76 g/mol
Exact Mass626.28
IUPAC Name5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one
SMILESCN(C)c1ccc2c(n1)n(C1CCN(C[C@H](O)Cn3nc(-c4ccc(F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C
InChIInChI=1S/C30H39FN8O4S/c1-34(2)27-10-9-26-29(32-27)39(30(41)35(26)3)22-11-14-36(15-12-22)17-23(40)18-38-25-13-16-37(44(4,42)43)19-24(25)28(33-38)20-5-7-21(31)8-6-20/h5-10,22-23,40H,11-19H2,1-4H3/t23-/m0/s1
InChIKeyFKDSQFBEDNRDDM-QHCPKHFHSA-N
XLogP1.82
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one (CID 59892793) is 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one is CN(C)c1ccc2c(n1)n(C1CCN(C[C@H](O)Cn3nc(-c4ccc(F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C.
What is the InChIKey of 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is FKDSQFBEDNRDDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39FN8O4S/c1-34(2)27-10-9-26-29(32-27)39(30(41)35(26)3)22-11-14-36(15-12-22)17-23(40)18-38-25-13-16-37(44(4,42)43)19-24(25)28(33-38)20-5-7-21(31)8-6-20/h5-10,22-23,40H,11-19H2,1-4H3/t23-/m0/s1.
What are the key properties of 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one?
5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 626.76 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3-[1-[(2S)-3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 59892793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).