4-[3-(3-chloro-5-deuterio-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

C22H23ClF3N5O — CID 122486229

IUPAC4-[3-(3-chloro-5-deuterio-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]c1[nH]nc(Cl)c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12
InChIInChI=1S/C22H23ClF3N5O/c1-21(2,32)5-3-14-9-16-18(17-10-28-29-20(17)23)13-31(19(16)11-27-14)15-4-7-30(12-15)8-6-22(24,25)26/h9-11,13,15,32H,4,6-8,12H2,1-2H3,(H,28,29)/t15-/m0/s1/i10D
InChIKeyCEMVRCCSFRAMBS-ABPFMHBWSA-N
MW466.91 g/mol
LogP4.40
Rot. Bonds4

About 4-[3-(3-chloro-5-deuterio-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-chloro-5-deuterio-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 122486229) has the molecular formula C22H23ClF3N5O and a molecular weight of 466.91 g/mol. Its IUPAC name is 4-[3-(3-chloro-5-deuterio-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-chloro-5-deuterio-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 CID122486229
Molecular FormulaC22H23ClF3N5O
Molecular Weight466.91 g/mol
Exact Mass466.16
IUPAC Name4-[3-(3-chloro-5-deuterio-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]c1[nH]nc(Cl)c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12
InChIInChI=1S/C22H23ClF3N5O/c1-21(2,32)5-3-14-9-16-18(17-10-28-29-20(17)23)13-31(19(16)11-27-14)15-4-7-30(12-15)8-6-22(24,25)26/h9-11,13,15,32H,4,6-8,12H2,1-2H3,(H,28,29)/t15-/m0/s1/i10D
InChIKeyCEMVRCCSFRAMBS-ABPFMHBWSA-N
XLogP4.40
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 54.40
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-chloro-5-deuterio-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-chloro-5-deuterio-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 122486229) is 4-[3-(3-chloro-5-deuterio-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-chloro-5-deuterio-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-chloro-5-deuterio-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]c1[nH]nc(Cl)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-chloro-5-deuterio-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 CEMVRCCSFRAMBS-ABPFMHBWSA-N. The full InChI is InChI=1S/C22H23ClF3N5O/c1-21(2,32)5-3-14-9-16-18(17-10-28-29-20(17)23)13-31(19(16)11-27-14)15-4-7-30(12-15)8-6-22(24,25)26/h9-11,13,15,32H,4,6-8,12H2,1-2H3,(H,28,29)/t15-/m0/s1/i10D.
What are the key properties of 4-[3-(3-chloro-5-deuterio-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-chloro-5-deuterio-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 466.91 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-5-deuterio-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 122486229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).