(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C16H20ClF2N7O2 — CID 154890785

IUPAC(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3cc(F)ccc3F)nn2)CN1.Cl
InChIInChI=1S/C16H19F2N7O2.ClH/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-4-9(17)2-3-12(13)18;/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27);1H/t11-,14-;/m0./s1
InChIKeyJWMPBAZCBOQGMB-XCBLFTOQSA-N
MW415.83 g/mol
LogP0.95
Rot. Bonds5

About (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154890785) has the molecular formula C16H20ClF2N7O2 and a molecular weight of 415.83 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154890785
Molecular FormulaC16H20ClF2N7O2
Molecular Weight415.83 g/mol
Exact Mass415.13
IUPAC Name(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3cc(F)ccc3F)nn2)CN1.Cl
InChIInChI=1S/C16H19F2N7O2.ClH/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-4-9(17)2-3-12(13)18;/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27);1H/t11-,14-;/m0./s1
InChIKeyJWMPBAZCBOQGMB-XCBLFTOQSA-N
XLogP0.95
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 154890785) is (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3cc(F)ccc3F)nn2)CN1.Cl.
What is the InChIKey of (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JWMPBAZCBOQGMB-XCBLFTOQSA-N. The full InChI is InChI=1S/C16H19F2N7O2.ClH/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-4-9(17)2-3-12(13)18;/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27);1H/t11-,14-;/m0./s1.
What are the key properties of (2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 415.83 g/mol, XLogP of 0.95, 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-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154890785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).