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

C21H20ClF2N7O — CID 25182288

IUPAC(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2cn(C3CC(F)(F)C3)nc2-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C21H20ClF2N7O/c1-11(32)7-28-20-25-3-2-17(29-20)15-10-31(13-5-21(23,24)6-13)30-18(15)12-4-14-16(22)9-27-19(14)26-8-12/h2-4,8-11,13,32H,5-7H2,1H3,(H,26,27)(H,25,28,29)/t11-/m0/s1
InChIKeyBDNLBDOTRMXLIE-NSHDSACASA-N
MW459.89 g/mol
LogP4.30
Rot. Bonds6

About (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 25182288) has the molecular formula C21H20ClF2N7O and a molecular weight of 459.89 g/mol. Its IUPAC name is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID25182288
Molecular FormulaC21H20ClF2N7O
Molecular Weight459.89 g/mol
Exact Mass459.14
IUPAC Name(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2cn(C3CC(F)(F)C3)nc2-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C21H20ClF2N7O/c1-11(32)7-28-20-25-3-2-17(29-20)15-10-31(13-5-21(23,24)6-13)30-18(15)12-4-14-16(22)9-27-19(14)26-8-12/h2-4,8-11,13,32H,5-7H2,1H3,(H,26,27)(H,25,28,29)/t11-/m0/s1
InChIKeyBDNLBDOTRMXLIE-NSHDSACASA-N
XLogP4.30
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 25182288) is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-c2cn(C3CC(F)(F)C3)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is BDNLBDOTRMXLIE-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClF2N7O/c1-11(32)7-28-20-25-3-2-17(29-20)15-10-31(13-5-21(23,24)6-13)30-18(15)12-4-14-16(22)9-27-19(14)26-8-12/h2-4,8-11,13,32H,5-7H2,1H3,(H,26,27)(H,25,28,29)/t11-/m0/s1.
What are the key properties of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(3,3-difluorocyclobutyl)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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 459.89 g/mol, XLogP of 4.30, 6 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-(3,3-difluorocyclobutyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25182288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).