4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C22H24F3N5O — CID 122486244

IUPAC4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILES[2H]c1n[nH]c([2H])c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12
InChIInChI=1S/C22H24F3N5O/c1-21(2,31)5-3-16-9-18-19(15-10-27-28-11-15)14-30(20(18)12-26-16)17-4-7-29(13-17)8-6-22(23,24)25/h9-12,14,17,31H,4,6-8,13H2,1-2H3,(H,27,28)/t17-/m0/s1/i10D,11D
InChIKeySLFMJUSAFMMANB-RBGRVMACSA-N
MW433.47 g/mol
LogP3.75
Rot. Bonds4

About 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 122486244) has the molecular formula C22H24F3N5O and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID122486244
Molecular FormulaC22H24F3N5O
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Name4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILES[2H]c1n[nH]c([2H])c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12
InChIInChI=1S/C22H24F3N5O/c1-21(2,31)5-3-16-9-18-19(15-10-27-28-11-15)14-30(20(18)12-26-16)17-4-7-29(13-17)8-6-22(23,24)25/h9-12,14,17,31H,4,6-8,13H2,1-2H3,(H,27,28)/t17-/m0/s1/i10D,11D
InChIKeySLFMJUSAFMMANB-RBGRVMACSA-N
XLogP3.75
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 122486244) is 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is [2H]c1n[nH]c([2H])c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12.
What is the InChIKey of 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is SLFMJUSAFMMANB-RBGRVMACSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-21(2,31)5-3-16-9-18-19(15-10-27-28-11-15)14-30(20(18)12-26-16)17-4-7-29(13-17)8-6-22(23,24)25/h9-12,14,17,31H,4,6-8,13H2,1-2H3,(H,27,28)/t17-/m0/s1/i10D,11D.
What are the key properties of 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 433.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 122486244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).