4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C25H29ClF3N7O3 — CID 146047374

IUPAC4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(C(=O)N3CCCC3)c(C(F)(F)F)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C25H29ClF3N7O3/c1-35-24(38)19-16(30-15-7-5-6-14(26)20(15)39-2)12-18(33-22(19)34-35)31-17-9-8-13(21(32-17)25(27,28)29)23(37)36-10-3-4-11-36/h5-9,16,18-19,22,30,33-34H,3-4,10-12H2,1-2H3,(H,31,32)
InChIKeyQKPWBOQFIAXXBT-UHFFFAOYSA-N
MW568.00 g/mol
LogP3.13
Rot. Bonds6

About 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047374) has the molecular formula C25H29ClF3N7O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047374
Molecular FormulaC25H29ClF3N7O3
Molecular Weight568.00 g/mol
Exact Mass567.20
IUPAC Name4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(C(=O)N3CCCC3)c(C(F)(F)F)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C25H29ClF3N7O3/c1-35-24(38)19-16(30-15-7-5-6-14(26)20(15)39-2)12-18(33-22(19)34-35)31-17-9-8-13(21(32-17)25(27,28)29)23(37)36-10-3-4-11-36/h5-9,16,18-19,22,30,33-34H,3-4,10-12H2,1-2H3,(H,31,32)
InChIKeyQKPWBOQFIAXXBT-UHFFFAOYSA-N
XLogP3.13
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.00
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047374) is 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Cl)cccc1NC1CC(Nc2ccc(C(=O)N3CCCC3)c(C(F)(F)F)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is QKPWBOQFIAXXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N7O3/c1-35-24(38)19-16(30-15-7-5-6-14(26)20(15)39-2)12-18(33-22(19)34-35)31-17-9-8-13(21(32-17)25(27,28)29)23(37)36-10-3-4-11-36/h5-9,16,18-19,22,30,33-34H,3-4,10-12H2,1-2H3,(H,31,32).
What are the key properties of 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 568.00 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methoxyanilino)-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).