(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C17H20ClFN6O2 — CID 56749859

IUPAC(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cc(F)ccc3Cl)nn2)CN1
InChIInChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15+/m1/s1
InChIKeyVDROKNONQLFWTQ-DOMZBBRYSA-N
MW394.84 g/mol
LogP0.99
Rot. Bonds5

About (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56749859) has the molecular formula C17H20ClFN6O2 and a molecular weight of 394.84 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56749859
Molecular FormulaC17H20ClFN6O2
Molecular Weight394.84 g/mol
Exact Mass394.13
IUPAC Name(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cc(F)ccc3Cl)nn2)CN1
InChIInChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15+/m1/s1
InChIKeyVDROKNONQLFWTQ-DOMZBBRYSA-N
XLogP0.99
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 132219974
CID 132219974
CID 644426
CID 644426
CID 45166670
CID 45166670
CID 45224979
CID 45224979
CID 49665506
CID 49665506
CID 56701877
CID 56701877
CID 56715103
CID 56715103
CID 56740920
CID 56740920
CID 56746260
CID 56746260
CID 56747843
CID 56747843
CID 56754553
CID 56754553
CID 56756240
CID 56756240

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56749859) is (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)c3cc(F)ccc3Cl)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VDROKNONQLFWTQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 394.84 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[(2-chloro-5-fluorobenzoyl)-methylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56749859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).