N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide

C16H17ClFN5O — CID 91905136

IUPACN-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)N1CCC(n2cnnc2C2CC2)C1
InChIInChI=1S/C16H17ClFN5O/c17-12-2-1-3-13(14(12)18)20-16(24)22-7-6-11(8-22)23-9-19-21-15(23)10-4-5-10/h1-3,9-11H,4-8H2,(H,20,24)
InChIKeyYAANSECXWLPHIM-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.43
Rot. Bonds3

About N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide

N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 91905136) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID91905136
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC NameN-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)N1CCC(n2cnnc2C2CC2)C1
InChIInChI=1S/C16H17ClFN5O/c17-12-2-1-3-13(14(12)18)20-16(24)22-7-6-11(8-22)23-9-19-21-15(23)10-4-5-10/h1-3,9-11H,4-8H2,(H,20,24)
InChIKeyYAANSECXWLPHIM-UHFFFAOYSA-N
XLogP3.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide (CID 91905136) is N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide is O=C(Nc1cccc(Cl)c1F)N1CCC(n2cnnc2C2CC2)C1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is YAANSECXWLPHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c17-12-2-1-3-13(14(12)18)20-16(24)22-7-6-11(8-22)23-9-19-21-15(23)10-4-5-10/h1-3,9-11H,4-8H2,(H,20,24).
What are the key properties of N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide?
N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 349.80 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 91905136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).