(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C19H18ClF2N7O — CID 25182027

IUPAC(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2cn(CC(F)F)nc2-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C19H18ClF2N7O/c1-10(30)5-26-19-23-3-2-15(27-19)13-8-29(9-16(21)22)28-17(13)11-4-12-14(20)7-25-18(12)24-6-11/h2-4,6-8,10,16,30H,5,9H2,1H3,(H,24,25)(H,23,26,27)/t10-/m0/s1
InChIKeyOBBWTPHGKXKKKC-JTQLQIEISA-N
MW433.85 g/mol
LogP3.59
Rot. Bonds7

About (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 25182027) has the molecular formula C19H18ClF2N7O and a molecular weight of 433.85 g/mol. Its IUPAC name is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID25182027
Molecular FormulaC19H18ClF2N7O
Molecular Weight433.85 g/mol
Exact Mass433.12
IUPAC Name(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2cn(CC(F)F)nc2-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C19H18ClF2N7O/c1-10(30)5-26-19-23-3-2-15(27-19)13-8-29(9-16(21)22)28-17(13)11-4-12-14(20)7-25-18(12)24-6-11/h2-4,6-8,10,16,30H,5,9H2,1H3,(H,24,25)(H,23,26,27)/t10-/m0/s1
InChIKeyOBBWTPHGKXKKKC-JTQLQIEISA-N
XLogP3.59
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 25182027) is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-c2cn(CC(F)F)nc2-c2cnc3[nH]cc(Cl)c3c2)n1.
What is the InChIKey of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is OBBWTPHGKXKKKC-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18ClF2N7O/c1-10(30)5-26-19-23-3-2-15(27-19)13-8-29(9-16(21)22)28-17(13)11-4-12-14(20)7-25-18(12)24-6-11/h2-4,6-8,10,16,30H,5,9H2,1H3,(H,24,25)(H,23,26,27)/t10-/m0/s1.
What are the key properties of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 433.85 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25182027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).