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

C22H27FN6O2 — CID 146047338

IUPAC6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccc(C3CC3)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C22H27FN6O2/c1-29-22(30)19-16(25-15-5-3-4-14(23)20(15)31-2)10-18(27-21(19)28-29)26-17-9-8-13(11-24-17)12-6-7-12/h3-5,8-9,11-12,16,18-19,21,25,27-28H,6-7,10H2,1-2H3,(H,24,26)
InChIKeyRMKKQGZOQXBKRR-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.24
Rot. Bonds6

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

6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047338) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047338
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccc(C3CC3)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C22H27FN6O2/c1-29-22(30)19-16(25-15-5-3-4-14(23)20(15)31-2)10-18(27-21(19)28-29)26-17-9-8-13(11-24-17)12-6-7-12/h3-5,8-9,11-12,16,18-19,21,25,27-28H,6-7,10H2,1-2H3,(H,24,26)
InChIKeyRMKKQGZOQXBKRR-UHFFFAOYSA-N
XLogP2.24
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-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 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047338) is 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2ccc(C3CC3)cn2)NC2NN(C)C(=O)C12.
What is the InChIKey of 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is RMKKQGZOQXBKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-29-22(30)19-16(25-15-5-3-4-14(23)20(15)31-2)10-18(27-21(19)28-29)26-17-9-8-13(11-24-17)12-6-7-12/h3-5,8-9,11-12,16,18-19,21,25,27-28H,6-7,10H2,1-2H3,(H,24,26).
What are the key properties of 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 426.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).