4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C25H26F4N6O — CID 86301795

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CCN(CCC(F)(F)F)C3)c2cn1)C1CC1
InChIInChI=1S/C25H26F4N6O/c1-24(36,15-2-3-15)6-4-16-10-18-19(22-20(26)11-32-23(30)33-22)14-35(21(18)12-31-16)17-5-8-34(13-17)9-7-25(27,28)29/h10-12,14-15,17,36H,2-3,5,7-9,13H2,1H3,(H2,30,32,33)
InChIKeyNSQUWOXPFJOHDU-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.93
Rot. Bonds5

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301795) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86301795
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CCN(CCC(F)(F)F)C3)c2cn1)C1CC1
InChIInChI=1S/C25H26F4N6O/c1-24(36,15-2-3-15)6-4-16-10-18-19(22-20(26)11-32-23(30)33-22)14-35(21(18)12-31-16)17-5-8-34(13-17)9-7-25(27,28)29/h10-12,14-15,17,36H,2-3,5,7-9,13H2,1H3,(H2,30,32,33)
InChIKeyNSQUWOXPFJOHDU-UHFFFAOYSA-N
XLogP3.93
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301795) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CCN(CCC(F)(F)F)C3)c2cn1)C1CC1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is NSQUWOXPFJOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-24(36,15-2-3-15)6-4-16-10-18-19(22-20(26)11-32-23(30)33-22)14-35(21(18)12-31-16)17-5-8-34(13-17)9-7-25(27,28)29/h10-12,14-15,17,36H,2-3,5,7-9,13H2,1H3,(H2,30,32,33).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 502.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).