(2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide

C11H17F2N5O — CID 138010006

IUPAC(2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide
SMILESCC(Cn1cncn1)NC(=O)N1CCC[C@H]1C(F)F
InChIInChI=1S/C11H17F2N5O/c1-8(5-17-7-14-6-15-17)16-11(19)18-4-2-3-9(18)10(12)13/h6-10H,2-5H2,1H3,(H,16,19)/t8?,9-/m0/s1
InChIKeyZSIAOMSPYKYALG-GKAPJAKFSA-N
MW273.29 g/mol
LogP1.11
Rot. Bonds4

About (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide

(2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide (PubChem CID 138010006) has the molecular formula C11H17F2N5O and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide
PubChem CID138010006
Molecular FormulaC11H17F2N5O
Molecular Weight273.29 g/mol
Exact Mass273.14
IUPAC Name(2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide
SMILESCC(Cn1cncn1)NC(=O)N1CCC[C@H]1C(F)F
InChIInChI=1S/C11H17F2N5O/c1-8(5-17-7-14-6-15-17)16-11(19)18-4-2-3-9(18)10(12)13/h6-10H,2-5H2,1H3,(H,16,19)/t8?,9-/m0/s1
InChIKeyZSIAOMSPYKYALG-GKAPJAKFSA-N
XLogP1.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide (CID 138010006) is (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide is CC(Cn1cncn1)NC(=O)N1CCC[C@H]1C(F)F.
What is the InChIKey of (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is ZSIAOMSPYKYALG-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17F2N5O/c1-8(5-17-7-14-6-15-17)16-11(19)18-4-2-3-9(18)10(12)13/h6-10H,2-5H2,1H3,(H,16,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide?
(2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 138010006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).