2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol

C23H19F2N7O — CID 123400510

IUPAC2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESNc1nc(CC(O)c2ccccc2)cc(-c2c[nH]c3ncc(-c4cnn(C(F)F)c4)cc23)n1
InChIInChI=1S/C23H19F2N7O/c24-22(25)32-12-15(10-29-32)14-6-17-18(11-28-21(17)27-9-14)19-7-16(30-23(26)31-19)8-20(33)13-4-2-1-3-5-13/h1-7,9-12,20,22,33H,8H2,(H,27,28)(H2,26,30,31)
InChIKeyRYYDSZHSIBKTCA-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.14
Rot. Bonds6

About 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol

2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (PubChem CID 123400510) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
PubChem CID123400510
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol
SMILESNc1nc(CC(O)c2ccccc2)cc(-c2c[nH]c3ncc(-c4cnn(C(F)F)c4)cc23)n1
InChIInChI=1S/C23H19F2N7O/c24-22(25)32-12-15(10-29-32)14-6-17-18(11-28-21(17)27-9-14)19-7-16(30-23(26)31-19)8-20(33)13-4-2-1-3-5-13/h1-7,9-12,20,22,33H,8H2,(H,27,28)(H2,26,30,31)
InChIKeyRYYDSZHSIBKTCA-UHFFFAOYSA-N
XLogP4.14
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
N-[(1r,3s)-3-({5-Fluoro-2-[5-Fluoro-2-(Hydroxymethyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]pyrimidin-4-Yl}amino)cyclohexyl]pyrrolidine-1-Carboxamide
CID 119081679
N-{4-[1-(3-Hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N''-phenylurea
CID 46888643
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)methanol
CID 71451823
(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032934
US10544143, Example 307
CID 138686828
[3-[6-[[(3S,4S)-4-fluoropyrrolidin-3-yl]amino]-2-pyridinyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 169074463
4-[[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methylamino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 44526242
[6-Phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridin-4-yl]methanol
CID 71602073
[(3R)-3-cyclopropyl-3-[(3-fluorophenyl)methyl]-10-[6-(trifluoromethyl)-3-pyridinyl]-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methanol
CID 118720432
2-[4-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazol-4-yl]phenyl]propan-2-ol
CID 127028197

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The IUPAC name of 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol (CID 123400510) is 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol.
What is the SMILES notation for 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The canonical SMILES for 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is Nc1nc(CC(O)c2ccccc2)cc(-c2c[nH]c3ncc(-c4cnn(C(F)F)c4)cc23)n1.
What is the InChIKey of 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
The InChIKey is RYYDSZHSIBKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c24-22(25)32-12-15(10-29-32)14-6-17-18(11-28-21(17)27-9-14)19-7-16(30-23(26)31-19)8-20(33)13-4-2-1-3-5-13/h1-7,9-12,20,22,33H,8H2,(H,27,28)(H2,26,30,31).
What are the key properties of 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol?
2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol has a molecular weight of 447.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-[5-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-phenylethanol is sourced from PubChem (CID 123400510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).