6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol

C20H23F2N5O — CID 137032570

IUPAC6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cccc(Nc2nc(NC3CCCC(F)(F)[C@@H]3N)cc3c[nH]c(O)c23)c1
InChIInChI=1S/C20H23F2N5O/c1-11-4-2-5-13(8-11)25-18-16-12(10-24-19(16)28)9-15(27-18)26-14-6-3-7-20(21,22)17(14)23/h2,4-5,8-10,14,17,24,26,28H,3,6-7,23H2,1H3,(H,25,27)/t14?,17-/m1/s1
InChIKeyDRJYXOVTSSEMOA-FBMWCMRBSA-N
MW387.43 g/mol
LogP4.25
Rot. Bonds4

About 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137032570) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137032570
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cccc(Nc2nc(NC3CCCC(F)(F)[C@@H]3N)cc3c[nH]c(O)c23)c1
InChIInChI=1S/C20H23F2N5O/c1-11-4-2-5-13(8-11)25-18-16-12(10-24-19(16)28)9-15(27-18)26-14-6-3-7-20(21,22)17(14)23/h2,4-5,8-10,14,17,24,26,28H,3,6-7,23H2,1H3,(H,25,27)/t14?,17-/m1/s1
InChIKeyDRJYXOVTSSEMOA-FBMWCMRBSA-N
XLogP4.25
TPSA98.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(Methylamino)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-6-yl]amino]phenol
CID 71447959
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CID 117770551
3-[(2-phenyl-1H-pyrrolo[3,2-c]pyridin-6-yl)amino]phenol
CID 71728562
3-[[2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 71448628
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CID 22060277
5-fluoro-N4-(3-hydroxyphenyl)-N2-[2-(indol-3-yl)ethyl]-2,4-pyrimidinediamine
CID 22060352
5-fluoro-N2-(3-hydroxyphenyl)-N4-[(1H)-indol-5-yl]-2,4-pyrimidinediamine
CID 22060363
3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenol
CID 59823376
3-methyl-5-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
CID 69162647
3-[[2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenol
CID 90468392
CID 90803283
CID 90803283
7-[[2-Chloro-5-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-(2-fluoroethyl)-3-methylisoindol-1-ol
CID 90923643

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137032570) is 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1cccc(Nc2nc(NC3CCCC(F)(F)[C@@H]3N)cc3c[nH]c(O)c23)c1.
What is the InChIKey of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is DRJYXOVTSSEMOA-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-11-4-2-5-13(8-11)25-18-16-12(10-24-19(16)28)9-15(27-18)26-14-6-3-7-20(21,22)17(14)23/h2,4-5,8-10,14,17,24,26,28H,3,6-7,23H2,1H3,(H,25,27)/t14?,17-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 387.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137032570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).