3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol

C18H20F4N4O — CID 145145991

IUPAC3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESCN1C[C@@](C)(N)c2cc(C(O)(CN)C(F)(F)F)nc(-c3ccc(F)cc3)c21
InChIInChI=1S/C18H20F4N4O/c1-16(24)9-26(2)15-12(16)7-13(17(27,8-23)18(20,21)22)25-14(15)10-3-5-11(19)6-4-10/h3-7,27H,8-9,23-24H2,1-2H3/t16-,17?/m1/s1
InChIKeyIFCXPXNCVWPDRO-TZHYSIJRSA-N
MW384.38 g/mol
LogP2.22
Rot. Bonds3

About 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol

3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 145145991) has the molecular formula C18H20F4N4O and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID145145991
Molecular FormulaC18H20F4N4O
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Name3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESCN1C[C@@](C)(N)c2cc(C(O)(CN)C(F)(F)F)nc(-c3ccc(F)cc3)c21
InChIInChI=1S/C18H20F4N4O/c1-16(24)9-26(2)15-12(16)7-13(17(27,8-23)18(20,21)22)25-14(15)10-3-5-11(19)6-4-10/h3-7,27H,8-9,23-24H2,1-2H3/t16-,17?/m1/s1
InChIKeyIFCXPXNCVWPDRO-TZHYSIJRSA-N
XLogP2.22
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1H-Pyrrolo[3,2-b]pyridine-5-methanol, 6-[(4-fluorophenyl)methyl]-2,3-dihydro-3,3-dimethyl-
CID 118169681
2,2,2-trifluoro-1-phenyl-1-[1-phenyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]ethanol
CID 154722174
1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol
CID 154722176
2-[1,1-bis(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 154722292
2-[5-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 13371344
4,5-Bis(4-fluorophenyl)-1-methyl-alpha,alpha-bis(trifluoromethyl)-1H-pyrrole-2-methanol
CID 13371350
tert-butyl 6-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-(3-chloro-4-fluorophenyl)-1,1-dimethyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 117924584
3-Amino-2-[6-(3-chloro-4-fluorophenyl)-4-[2-(2-fluoroethylamino)propan-2-yl]pyridin-2-yl]-1,1,1-trifluoropropan-2-ol
CID 117924594
tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(4-fluorophenyl)pyridin-4-yl]propan-2-yl]carbamate
CID 117924664
1-[4-(3-Chloro-4-fluorophenyl)-1,1-dimethyl-2,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-2,2,2-trifluoroethanol
CID 117936935
[6-[(2,4-Difluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol
CID 118169649
[6-[(2-Fluorophenyl)methyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-5-yl]methanol
CID 118169651

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol (CID 145145991) is 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol is CN1C[C@@](C)(N)c2cc(C(O)(CN)C(F)(F)F)nc(-c3ccc(F)cc3)c21.
What is the InChIKey of 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is IFCXPXNCVWPDRO-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H20F4N4O/c1-16(24)9-26(2)15-12(16)7-13(17(27,8-23)18(20,21)22)25-14(15)10-3-5-11(19)6-4-10/h3-7,27H,8-9,23-24H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol?
3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 384.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3S)-3-amino-7-(4-fluorophenyl)-1,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 145145991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).