(2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C18H22F2N6O2 — CID 56746260

IUPAC(2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3cccc(F)c3F)nn2)CN1
InChIInChI=1S/C18H22F2N6O2/c1-18(2,23-16(27)11-5-4-6-12(19)15(11)20)14-9-26(25-24-14)10-7-13(22-8-10)17(28)21-3/h4-6,9-10,13,22H,7-8H2,1-3H3,(H,21,28)(H,23,27)/t10-,13-/m0/s1
InChIKeyQKUUZWDPGOJZJJ-GWCFXTLKSA-N
MW392.41 g/mol
LogP0.87
Rot. Bonds5

About (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56746260) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56746260
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name(2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3cccc(F)c3F)nn2)CN1
InChIInChI=1S/C18H22F2N6O2/c1-18(2,23-16(27)11-5-4-6-12(19)15(11)20)14-9-26(25-24-14)10-7-13(22-8-10)17(28)21-3/h4-6,9-10,13,22H,7-8H2,1-3H3,(H,21,28)(H,23,27)/t10-,13-/m0/s1
InChIKeyQKUUZWDPGOJZJJ-GWCFXTLKSA-N
XLogP0.87
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56746260) is (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(C(C)(C)NC(=O)c3cccc(F)c3F)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is QKUUZWDPGOJZJJ-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c1-18(2,23-16(27)11-5-4-6-12(19)15(11)20)14-9-26(25-24-14)10-7-13(22-8-10)17(28)21-3/h4-6,9-10,13,22H,7-8H2,1-3H3,(H,21,28)(H,23,27)/t10-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[2-[(2,3-difluorobenzoyl)amino]propan-2-yl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56746260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).