N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide

C16H22FN5O2 — CID 167957667

IUPACN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide
SMILESC=C(F)C(=O)N1CCC(N(Cc2nnc(C3CC3)n2C)C(C)=O)C1
InChIInChI=1S/C16H22FN5O2/c1-10(17)16(24)21-7-6-13(8-21)22(11(2)23)9-14-18-19-15(20(14)3)12-4-5-12/h12-13H,1,4-9H2,2-3H3
InChIKeyNMRCSRZLYBAHFR-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.13
Rot. Bonds5

About N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide

N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide (PubChem CID 167957667) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide
PubChem CID167957667
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC NameN-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide
SMILESC=C(F)C(=O)N1CCC(N(Cc2nnc(C3CC3)n2C)C(C)=O)C1
InChIInChI=1S/C16H22FN5O2/c1-10(17)16(24)21-7-6-13(8-21)22(11(2)23)9-14-18-19-15(20(14)3)12-4-5-12/h12-13H,1,4-9H2,2-3H3
InChIKeyNMRCSRZLYBAHFR-UHFFFAOYSA-N
XLogP1.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide (CID 167957667) is N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide is C=C(F)C(=O)N1CCC(N(Cc2nnc(C3CC3)n2C)C(C)=O)C1.
What is the InChIKey of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide?
The InChIKey is NMRCSRZLYBAHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-10(17)16(24)21-7-6-13(8-21)22(11(2)23)9-14-18-19-15(20(14)3)12-4-5-12/h12-13H,1,4-9H2,2-3H3.
What are the key properties of N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide?
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide has a molecular weight of 335.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 167957667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).