(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C16H19F2N7O2 — CID 56758580

IUPAC(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3ccc(F)cc3F)nn2)CN1
InChIInChI=1S/C16H19F2N7O2/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-3-2-9(17)4-12(13)18/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27)/t11-,14-/m0/s1
InChIKeyKRWKLDMXIXMMSB-FZMZJTMJSA-N
MW379.37 g/mol
LogP0.53
Rot. Bonds5

About (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56758580) has the molecular formula C16H19F2N7O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56758580
Molecular FormulaC16H19F2N7O2
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC Name(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3ccc(F)cc3F)nn2)CN1
InChIInChI=1S/C16H19F2N7O2/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-3-2-9(17)4-12(13)18/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27)/t11-,14-/m0/s1
InChIKeyKRWKLDMXIXMMSB-FZMZJTMJSA-N
XLogP0.53
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56757799
(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154890785
(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154885070
2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 56758867
(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 154891264
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 54880059
N-[2-[(1-cyclobutyltriazol-4-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 126829428
1-(2-cyclopropyl-2-hydroxyethyl)-3-(2,4-difluorophenyl)urea
CID 63237113
1-(2,4-difluorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63311976
1-[(4-bromophenyl)methyl]-3-(2,4-difluorophenyl)urea
CID 60969569

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56758580) is (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3ccc(F)cc3F)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KRWKLDMXIXMMSB-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H19F2N7O2/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-3-2-9(17)4-12(13)18/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27)/t11-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56758580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).