6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C23H27N7O — CID 53242134

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3cn[nH]c3)c3c2C(=O)NC3)c1
InChIInChI=1S/C23H27N7O/c1-13-5-4-6-15(9-13)28-22-20-16(12-25-23(20)31)19(14-10-26-27-11-14)21(30-22)29-18-8-3-2-7-17(18)24/h4-6,9-11,17-18H,2-3,7-8,12,24H2,1H3,(H,25,31)(H,26,27)(H2,28,29,30)/t17-,18+/m0/s1
InChIKeyYJDDNHXATJAJQT-ZWKOTPCHSA-N
MW417.52 g/mol
LogP3.45
Rot. Bonds5

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53242134) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53242134
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3cn[nH]c3)c3c2C(=O)NC3)c1
InChIInChI=1S/C23H27N7O/c1-13-5-4-6-15(9-13)28-22-20-16(12-25-23(20)31)19(14-10-26-27-11-14)21(30-22)29-18-8-3-2-7-17(18)24/h4-6,9-11,17-18H,2-3,7-8,12,24H2,1H3,(H,25,31)(H,26,27)(H2,28,29,30)/t17-,18+/m0/s1
InChIKeyYJDDNHXATJAJQT-ZWKOTPCHSA-N
XLogP3.45
TPSA120.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

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US11142525, Example 22
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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53242134) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3cn[nH]c3)c3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is YJDDNHXATJAJQT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H27N7O/c1-13-5-4-6-15(9-13)28-22-20-16(12-25-23(20)31)19(14-10-26-27-11-14)21(30-22)29-18-8-3-2-7-17(18)24/h4-6,9-11,17-18H,2-3,7-8,12,24H2,1H3,(H,25,31)(H,26,27)(H2,28,29,30)/t17-,18+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 417.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53242134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).