6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C18H23FN6O — CID 53251011

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCC1NC(=O)c2c(-c3cnn(C)c3)nc(N[C@@H]3CCCC[C@@H]3N)c(F)c21
InChIInChI=1S/C18H23FN6O/c1-9-13-14(18(26)22-9)16(10-7-21-25(2)8-10)24-17(15(13)19)23-12-6-4-3-5-11(12)20/h7-9,11-12H,3-6,20H2,1-2H3,(H,22,26)(H,23,24)/t9?,11-,12+/m0/s1
InChIKeyDDFCHGYRRJNLDH-CLGJWYQZSA-N
MW358.42 g/mol
LogP2.11
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53251011) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53251011
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCC1NC(=O)c2c(-c3cnn(C)c3)nc(N[C@@H]3CCCC[C@@H]3N)c(F)c21
InChIInChI=1S/C18H23FN6O/c1-9-13-14(18(26)22-9)16(10-7-21-25(2)8-10)24-17(15(13)19)23-12-6-4-3-5-11(12)20/h7-9,11-12H,3-6,20H2,1-2H3,(H,22,26)(H,23,24)/t9?,11-,12+/m0/s1
InChIKeyDDFCHGYRRJNLDH-CLGJWYQZSA-N
XLogP2.11
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53251011) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is CC1NC(=O)c2c(-c3cnn(C)c3)nc(N[C@@H]3CCCC[C@@H]3N)c(F)c21.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DDFCHGYRRJNLDH-CLGJWYQZSA-N. The full InChI is InChI=1S/C18H23FN6O/c1-9-13-14(18(26)22-9)16(10-7-21-25(2)8-10)24-17(15(13)19)23-12-6-4-3-5-11(12)20/h7-9,11-12H,3-6,20H2,1-2H3,(H,22,26)(H,23,24)/t9?,11-,12+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 358.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-1-methyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53251011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).