6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile

C24H27ClN8O3 — CID 146047380

IUPAC6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(N3CCCC3=O)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C24H27ClN8O3/c1-32-24(35)21-15(27-14-6-3-5-13(25)22(14)36-2)11-19(30-23(21)31-32)29-18-9-8-17(16(12-26)28-18)33-10-4-7-20(33)34/h3,5-6,8-9,15,19,21,23,27,30-31H,4,7,10-11H2,1-2H3,(H,28,29)
InChIKeyMRMRVOODRYKIIY-UHFFFAOYSA-N
MW510.99 g/mol
LogP1.87
Rot. Bonds6

About 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile

6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile (PubChem CID 146047380) has the molecular formula C24H27ClN8O3 and a molecular weight of 510.99 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
PubChem CID146047380
Molecular FormulaC24H27ClN8O3
Molecular Weight510.99 g/mol
Exact Mass510.19
IUPAC Name6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
SMILESCOc1c(Cl)cccc1NC1CC(Nc2ccc(N3CCCC3=O)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C24H27ClN8O3/c1-32-24(35)21-15(27-14-6-3-5-13(25)22(14)36-2)11-19(30-23(21)31-32)29-18-9-8-17(16(12-26)28-18)33-10-4-7-20(33)34/h3,5-6,8-9,15,19,21,23,27,30-31H,4,7,10-11H2,1-2H3,(H,28,29)
InChIKeyMRMRVOODRYKIIY-UHFFFAOYSA-N
XLogP1.87
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile (CID 146047380) is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile is COc1c(Cl)cccc1NC1CC(Nc2ccc(N3CCCC3=O)c(C#N)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The InChIKey is MRMRVOODRYKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O3/c1-32-24(35)21-15(27-14-6-3-5-13(25)22(14)36-2)11-19(30-23(21)31-32)29-18-9-8-17(16(12-26)28-18)33-10-4-7-20(33)34/h3,5-6,8-9,15,19,21,23,27,30-31H,4,7,10-11H2,1-2H3,(H,28,29).
What are the key properties of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile has a molecular weight of 510.99 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 146047380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).