6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol

C17H19F3N6O — CID 137057582

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cnn(C(F)F)c2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C17H19F3N6O/c18-13-9-6-22-16(27)12(9)14(8-5-23-26(7-8)17(19)20)25-15(13)24-11-4-2-1-3-10(11)21/h5-7,10-11,17,22,24,27H,1-4,21H2/t10-,11+/m0/s1
InChIKeySDSIWOKRUDNLJB-WDEREUQCSA-N
MW380.37 g/mol
LogP3.35
Rot. Bonds4

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137057582) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137057582
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cnn(C(F)F)c2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C17H19F3N6O/c18-13-9-6-22-16(27)12(9)14(8-5-23-26(7-8)17(19)20)25-15(13)24-11-4-2-1-3-10(11)21/h5-7,10-11,17,22,24,27H,1-4,21H2/t10-,11+/m0/s1
InChIKeySDSIWOKRUDNLJB-WDEREUQCSA-N
XLogP3.35
TPSA104.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenol
CID 118930200
6-[(2-aminocyclohexyl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123772144
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 132180460
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 134532750
(2R)-2-[[4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137029877
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137030825
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030976
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137032570
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137036653
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137037581
2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137045070
2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137047083

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137057582) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol is N[C@H]1CCCC[C@H]1Nc1nc(-c2cnn(C(F)F)c2)c2c(O)[nH]cc2c1F.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is SDSIWOKRUDNLJB-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19F3N6O/c18-13-9-6-22-16(27)12(9)14(8-5-23-26(7-8)17(19)20)25-15(13)24-11-4-2-1-3-10(11)21/h5-7,10-11,17,22,24,27H,1-4,21H2/t10-,11+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 380.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137057582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).