N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide

C25H19F4N5O2 — CID 59437229

IUPACN-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)NCC#N
InChIInChI=1S/C25H19F4N5O2/c1-2-11-33-15-18(13-22(33)23(35)31-10-9-30)24(36,25(27,28)29)17-3-8-21-16(12-17)14-32-34(21)20-6-4-19(26)5-7-20/h2-8,12-15,36H,1,10-11H2,(H,31,35)
InChIKeyRTLNUSCOGCDGMC-UHFFFAOYSA-N
MW497.45 g/mol
LogP4.20
Rot. Bonds7

About N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide

N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (PubChem CID 59437229) has the molecular formula C25H19F4N5O2 and a molecular weight of 497.45 g/mol. Its IUPAC name is N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
PubChem CID59437229
Molecular FormulaC25H19F4N5O2
Molecular Weight497.45 g/mol
Exact Mass497.15
IUPAC NameN-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)NCC#N
InChIInChI=1S/C25H19F4N5O2/c1-2-11-33-15-18(13-22(33)23(35)31-10-9-30)24(36,25(27,28)29)17-3-8-21-16(12-17)14-32-34(21)20-6-4-19(26)5-7-20/h2-8,12-15,36H,1,10-11H2,(H,31,35)
InChIKeyRTLNUSCOGCDGMC-UHFFFAOYSA-N
XLogP4.20
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (CID 59437229) is N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The InChIKey is RTLNUSCOGCDGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O2/c1-2-11-33-15-18(13-22(33)23(35)31-10-9-30)24(36,25(27,28)29)17-3-8-21-16(12-17)14-32-34(21)20-6-4-19(26)5-7-20/h2-8,12-15,36H,1,10-11H2,(H,31,35).
What are the key properties of N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 59437229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).