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

C22H24F3N5O — CID 134544247

IUPAC2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn([C@H]3CCN(CCC(F)(F)F)C3)c2cn1
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
InChIKeySLFMJUSAFMMANB-KRWDZBQOSA-N
MW431.46 g/mol
LogP3.75
Rot. Bonds4

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

2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol (PubChem CID 134544247) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol
PubChem CID134544247
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn([C@H]3CCN(CCC(F)(F)F)C3)c2cn1
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
InChIKeySLFMJUSAFMMANB-KRWDZBQOSA-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 ≤ 500431.46
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 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol (CID 134544247) is 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3)cn([C@H]3CCN(CCC(F)(F)F)C3)c2cn1.
What is the InChIKey of 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?
The InChIKey is SLFMJUSAFMMANB-KRWDZBQOSA-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.
What are the key properties of 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol?
2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol has a molecular weight of 431.46 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 2-methyl-4-[3-(1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]but-3-yn-2-ol is sourced from PubChem (CID 134544247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).