4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide

C9H13F2N5O — CID 120954861

IUPAC4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CC(F)(F)CN1)c1ncn[nH]1
InChIInChI=1S/C9H13F2N5O/c1-5(7-13-4-14-16-7)15-8(17)6-2-9(10,11)3-12-6/h4-6,12H,2-3H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyBYSBRHAFABLHFM-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.02
Rot. Bonds3

About 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide

4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 120954861) has the molecular formula C9H13F2N5O and a molecular weight of 245.23 g/mol. Its IUPAC name is 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID120954861
Molecular FormulaC9H13F2N5O
Molecular Weight245.23 g/mol
Exact Mass245.11
IUPAC Name4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CC(F)(F)CN1)c1ncn[nH]1
InChIInChI=1S/C9H13F2N5O/c1-5(7-13-4-14-16-7)15-8(17)6-2-9(10,11)3-12-6/h4-6,12H,2-3H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyBYSBRHAFABLHFM-UHFFFAOYSA-N
XLogP-0.02
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide (CID 120954861) is 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide is CC(NC(=O)C1CC(F)(F)CN1)c1ncn[nH]1.
What is the InChIKey of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BYSBRHAFABLHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N5O/c1-5(7-13-4-14-16-7)15-8(17)6-2-9(10,11)3-12-6/h4-6,12H,2-3H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 245.23 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 120954861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).