N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

C16H26FN7 — CID 128994629

IUPACN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1n[nH]c(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)n1
InChIInChI=1S/C16H26FN7/c1-4-15-19-16(21-20-15)11-22(2)10-14-5-13(17)9-24(14)8-12-6-18-23(3)7-12/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,19,20,21)/t13-,14-/m0/s1
InChIKeyLFVFPHIPWMOOAJ-KBPBESRZSA-N
MW335.43 g/mol
LogP1.14
Rot. Bonds7

About N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 128994629) has the molecular formula C16H26FN7 and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID128994629
Molecular FormulaC16H26FN7
Molecular Weight335.43 g/mol
Exact Mass335.22
IUPAC NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1n[nH]c(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)n1
InChIInChI=1S/C16H26FN7/c1-4-15-19-16(21-20-15)11-22(2)10-14-5-13(17)9-24(14)8-12-6-18-23(3)7-12/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,19,20,21)/t13-,14-/m0/s1
InChIKeyLFVFPHIPWMOOAJ-KBPBESRZSA-N
XLogP1.14
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 128994629) is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is CCc1n[nH]c(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)n1.
What is the InChIKey of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is LFVFPHIPWMOOAJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26FN7/c1-4-15-19-16(21-20-15)11-22(2)10-14-5-13(17)9-24(14)8-12-6-18-23(3)7-12/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,19,20,21)/t13-,14-/m0/s1.
What are the key properties of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 335.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 128994629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).