N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide

C13H18FN7O — CID 128994456

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ncn[nH]1
InChIInChI=1S/C13H18FN7O/c1-20-3-2-15-11(20)7-21-6-9(14)4-10(21)5-16-13(22)12-17-8-18-19-12/h2-3,8-10H,4-7H2,1H3,(H,16,22)(H,17,18,19)/t9-,10-/m0/s1
InChIKeyHEBOTIQVKRSQIO-UWVGGRQHSA-N
MW307.33 g/mol
LogP-0.12
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide

N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 128994456) has the molecular formula C13H18FN7O and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID128994456
Molecular FormulaC13H18FN7O
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ncn[nH]1
InChIInChI=1S/C13H18FN7O/c1-20-3-2-15-11(20)7-21-6-9(14)4-10(21)5-16-13(22)12-17-8-18-19-12/h2-3,8-10H,4-7H2,1H3,(H,16,22)(H,17,18,19)/t9-,10-/m0/s1
InChIKeyHEBOTIQVKRSQIO-UWVGGRQHSA-N
XLogP-0.12
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 128994456) is N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1ncn[nH]1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is HEBOTIQVKRSQIO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18FN7O/c1-20-3-2-15-11(20)7-21-6-9(14)4-10(21)5-16-13(22)12-17-8-18-19-12/h2-3,8-10H,4-7H2,1H3,(H,16,22)(H,17,18,19)/t9-,10-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 307.33 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 128994456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).