N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide

C17H16F2N6O2 — CID 70693953

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C17H16F2N6O2/c18-13-4-3-11(6-14(13)19)15-9-24(23-22-15)10-16(26)21-8-17(27)25-5-1-2-12(25)7-20/h3-4,6,9,12H,1-2,5,8,10H2,(H,21,26)/t12-/m0/s1
InChIKeyPBCGPJOUIDJSHJ-LBPRGKRZSA-N
MW374.35 g/mol
LogP0.85
Rot. Bonds5

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide (PubChem CID 70693953) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide
PubChem CID70693953
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C17H16F2N6O2/c18-13-4-3-11(6-14(13)19)15-9-24(23-22-15)10-16(26)21-8-17(27)25-5-1-2-12(25)7-20/h3-4,6,9,12H,1-2,5,8,10H2,(H,21,26)/t12-/m0/s1
InChIKeyPBCGPJOUIDJSHJ-LBPRGKRZSA-N
XLogP0.85
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide (CID 70693953) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)Cn1cc(-c2ccc(F)c(F)c2)nn1.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide?
The InChIKey is PBCGPJOUIDJSHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c18-13-4-3-11(6-14(13)19)15-9-24(23-22-15)10-16(26)21-8-17(27)25-5-1-2-12(25)7-20/h3-4,6,9,12H,1-2,5,8,10H2,(H,21,26)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide has a molecular weight of 374.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide is sourced from PubChem (CID 70693953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).