5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one

C30H36F3N7O4S — CID 22293679

IUPAC5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc2c(n1)n(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C
InChIInChI=1S/C30H36F3N7O4S/c1-36-25-9-10-26(44-2)34-28(25)40(29(36)41)22-11-16-37(17-12-22)14-4-15-39-24-13-18-38(45(3,42)43)19-23(24)27(35-39)20-5-7-21(8-6-20)30(31,32)33/h5-10,22H,4,11-19H2,1-3H3
InChIKeyKCBWMXJAESXTEY-UHFFFAOYSA-N
MW647.72 g/mol
LogP3.67
Rot. Bonds8

About 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one

5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 22293679) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID22293679
Molecular FormulaC30H36F3N7O4S
Molecular Weight647.72 g/mol
Exact Mass647.25
IUPAC Name5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc2c(n1)n(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C
InChIInChI=1S/C30H36F3N7O4S/c1-36-25-9-10-26(44-2)34-28(25)40(29(36)41)22-11-16-37(17-12-22)14-4-15-39-24-13-18-38(45(3,42)43)19-23(24)27(35-39)20-5-7-21(8-6-20)30(31,32)33/h5-10,22H,4,11-19H2,1-3H3
InChIKeyKCBWMXJAESXTEY-UHFFFAOYSA-N
XLogP3.67
TPSA107.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one (CID 22293679) is 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one is COc1ccc2c(n1)n(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C.
What is the InChIKey of 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is KCBWMXJAESXTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-36-25-9-10-26(44-2)34-28(25)40(29(36)41)22-11-16-37(17-12-22)14-4-15-39-24-13-18-38(45(3,42)43)19-23(24)27(35-39)20-5-7-21(8-6-20)30(31,32)33/h5-10,22H,4,11-19H2,1-3H3.
What are the key properties of 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one?
5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 647.72 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 22293679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).