6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol

C19H21F3N6O — CID 137047823

IUPAC6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@@H]1C(Nc2nc(-c3cnn(C4CC4)c3)c3c(O)[nH]cc3c2F)CCCC1(F)F
InChIInChI=1S/C19H21F3N6O/c20-14-11-7-24-18(29)13(11)15(9-6-25-28(8-9)10-3-4-10)27-17(14)26-12-2-1-5-19(21,22)16(12)23/h6-8,10,12,16,24,26,29H,1-5,23H2/t12?,16-/m1/s1
InChIKeyRQKAFRCIORMKFZ-PVQCJRHBSA-N
MW406.41 g/mol
LogP3.53
Rot. Bonds4

About 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137047823) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137047823
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@@H]1C(Nc2nc(-c3cnn(C4CC4)c3)c3c(O)[nH]cc3c2F)CCCC1(F)F
InChIInChI=1S/C19H21F3N6O/c20-14-11-7-24-18(29)13(11)15(9-6-25-28(8-9)10-3-4-10)27-17(14)26-12-2-1-5-19(21,22)16(12)23/h6-8,10,12,16,24,26,29H,1-5,23H2/t12?,16-/m1/s1
InChIKeyRQKAFRCIORMKFZ-PVQCJRHBSA-N
XLogP3.53
TPSA104.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

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
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137057582

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137047823) is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol is N[C@@H]1C(Nc2nc(-c3cnn(C4CC4)c3)c3c(O)[nH]cc3c2F)CCCC1(F)F.
What is the InChIKey of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is RQKAFRCIORMKFZ-PVQCJRHBSA-N. The full InChI is InChI=1S/C19H21F3N6O/c20-14-11-7-24-18(29)13(11)15(9-6-25-28(8-9)10-3-4-10)27-17(14)26-12-2-1-5-19(21,22)16(12)23/h6-8,10,12,16,24,26,29H,1-5,23H2/t12?,16-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 406.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137047823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).