1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

C30H35F3N6O4S — CID 59071356

IUPAC1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21
InChIInChI=1S/C30H35F3N6O4S/c1-35-26-5-3-4-6-27(26)39(29(35)41)22-11-14-36(15-12-22)17-23(40)18-38-25-13-16-37(44(2,42)43)19-24(25)28(34-38)20-7-9-21(10-8-20)30(31,32)33/h3-10,22-23,40H,11-19H2,1-2H3/t23-/m0/s1
InChIKeyAMCNPPFEXBCLKP-QHCPKHFHSA-N
MW632.71 g/mol
LogP3.24
Rot. Bonds7

About 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 59071356) has the molecular formula C30H35F3N6O4S and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID59071356
Molecular FormulaC30H35F3N6O4S
Molecular Weight632.71 g/mol
Exact Mass632.24
IUPAC Name1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21
InChIInChI=1S/C30H35F3N6O4S/c1-35-26-5-3-4-6-27(26)39(29(35)41)22-11-14-36(15-12-22)17-23(40)18-38-25-13-16-37(44(2,42)43)19-24(25)28(34-38)20-7-9-21(10-8-20)30(31,32)33/h3-10,22-23,40H,11-19H2,1-2H3/t23-/m0/s1
InChIKeyAMCNPPFEXBCLKP-QHCPKHFHSA-N
XLogP3.24
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 59071356) is 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21.
What is the InChIKey of 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is AMCNPPFEXBCLKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35F3N6O4S/c1-35-26-5-3-4-6-27(26)39(29(35)41)22-11-14-36(15-12-22)17-23(40)18-38-25-13-16-37(44(2,42)43)19-24(25)28(34-38)20-7-9-21(10-8-20)30(31,32)33/h3-10,22-23,40H,11-19H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 632.71 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 59071356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).