N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide

C16H22FN7O — CID 128974879

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)CCn1cncn1
InChIInChI=1S/C16H22FN7O/c1-22(16(25)2-3-24-12-20-11-21-24)9-15-4-14(17)8-23(15)7-13-5-18-10-19-6-13/h5-6,10-12,14-15H,2-4,7-9H2,1H3/t14-,15-/m0/s1
InChIKeyDWEDZCCDZJVCOC-GJZGRUSLSA-N
MW347.40 g/mol
LogP0.53
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 128974879) has the molecular formula C16H22FN7O and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID128974879
Molecular FormulaC16H22FN7O
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)CCn1cncn1
InChIInChI=1S/C16H22FN7O/c1-22(16(25)2-3-24-12-20-11-21-24)9-15-4-14(17)8-23(15)7-13-5-18-10-19-6-13/h5-6,10-12,14-15H,2-4,7-9H2,1H3/t14-,15-/m0/s1
InChIKeyDWEDZCCDZJVCOC-GJZGRUSLSA-N
XLogP0.53
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 128974879) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)CCn1cncn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is DWEDZCCDZJVCOC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22FN7O/c1-22(16(25)2-3-24-12-20-11-21-24)9-15-4-14(17)8-23(15)7-13-5-18-10-19-6-13/h5-6,10-12,14-15H,2-4,7-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 347.40 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 128974879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).