(3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol

C13H14ClF3N4O — CID 122509895

IUPAC(3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol
SMILESC[C@H](n1nc(N2CC[C@@H](O)C2)c2cnc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C13H14ClF3N4O/c1-7(13(15,16)17)21-10-4-11(14)18-5-9(10)12(19-21)20-3-2-8(22)6-20/h4-5,7-8,22H,2-3,6H2,1H3/t7-,8+/m0/s1
InChIKeyLLBDRMQBCSHPBK-JGVFFNPUSA-N
MW334.73 g/mol
LogP2.78
Rot. Bonds2

About (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol

(3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol (PubChem CID 122509895) has the molecular formula C13H14ClF3N4O and a molecular weight of 334.73 g/mol. Its IUPAC name is (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol
PubChem CID122509895
Molecular FormulaC13H14ClF3N4O
Molecular Weight334.73 g/mol
Exact Mass334.08
IUPAC Name(3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol
SMILESC[C@H](n1nc(N2CC[C@@H](O)C2)c2cnc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C13H14ClF3N4O/c1-7(13(15,16)17)21-10-4-11(14)18-5-9(10)12(19-21)20-3-2-8(22)6-20/h4-5,7-8,22H,2-3,6H2,1H3/t7-,8+/m0/s1
InChIKeyLLBDRMQBCSHPBK-JGVFFNPUSA-N
XLogP2.78
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol (CID 122509895) is (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol is C[C@H](n1nc(N2CC[C@@H](O)C2)c2cnc(Cl)cc21)C(F)(F)F.
What is the InChIKey of (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol?
The InChIKey is LLBDRMQBCSHPBK-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H14ClF3N4O/c1-7(13(15,16)17)21-10-4-11(14)18-5-9(10)12(19-21)20-3-2-8(22)6-20/h4-5,7-8,22H,2-3,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol?
(3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol has a molecular weight of 334.73 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-chloro-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 122509895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).