N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide

C16H25FN4O3 — CID 166277898

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)C[C@@H]2COC[C@H]2O)cn1
InChIInChI=1S/C16H25FN4O3/c1-20-6-11(4-19-20)7-21-8-13(17)3-14(21)5-18-16(23)2-12-9-24-10-15(12)22/h4,6,12-15,22H,2-3,5,7-10H2,1H3,(H,18,23)/t12-,13+,14+,15-/m1/s1
InChIKeyKQGZLJSEQUGTJC-CBBWQLFWSA-N
MW340.40 g/mol
LogP-0.15
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide (PubChem CID 166277898) has the molecular formula C16H25FN4O3 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide
PubChem CID166277898
Molecular FormulaC16H25FN4O3
Molecular Weight340.40 g/mol
Exact Mass340.19
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)C[C@@H]2COC[C@H]2O)cn1
InChIInChI=1S/C16H25FN4O3/c1-20-6-11(4-19-20)7-21-8-13(17)3-14(21)5-18-16(23)2-12-9-24-10-15(12)22/h4,6,12-15,22H,2-3,5,7-10H2,1H3,(H,18,23)/t12-,13+,14+,15-/m1/s1
InChIKeyKQGZLJSEQUGTJC-CBBWQLFWSA-N
XLogP-0.15
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide (CID 166277898) is N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide is Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)C[C@@H]2COC[C@H]2O)cn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide?
The InChIKey is KQGZLJSEQUGTJC-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H25FN4O3/c1-20-6-11(4-19-20)7-21-8-13(17)3-14(21)5-18-16(23)2-12-9-24-10-15(12)22/h4,6,12-15,22H,2-3,5,7-10H2,1H3,(H,18,23)/t12-,13+,14+,15-/m1/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide has a molecular weight of 340.40 g/mol, XLogP of -0.15, 6 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-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide is sourced from PubChem (CID 166277898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).