3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate

C23H34FN3O4 — CID 155797050

IUPAC3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1)C(=O)OCCCF
InChIInChI=1S/C23H34FN3O4/c1-16(2)14-19(23(29)30-13-5-10-24)25-21(28)18-8-9-20(27-11-3-4-12-27)22(26-18)31-15-17-6-7-17/h8-9,16-17,19H,3-7,10-15H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyQNQNEVDGPNYWBF-IBGZPJMESA-N
MW435.54 g/mol
LogP3.52
Rot. Bonds12

About 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate

3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 155797050) has the molecular formula C23H34FN3O4 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID155797050
Molecular FormulaC23H34FN3O4
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1)C(=O)OCCCF
InChIInChI=1S/C23H34FN3O4/c1-16(2)14-19(23(29)30-13-5-10-24)25-21(28)18-8-9-20(27-11-3-4-12-27)22(26-18)31-15-17-6-7-17/h8-9,16-17,19H,3-7,10-15H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyQNQNEVDGPNYWBF-IBGZPJMESA-N
XLogP3.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate (CID 155797050) is 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1)C(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is QNQNEVDGPNYWBF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34FN3O4/c1-16(2)14-19(23(29)30-13-5-10-24)25-21(28)18-8-9-20(27-11-3-4-12-27)22(26-18)31-15-17-6-7-17/h8-9,16-17,19H,3-7,10-15H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate?
3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 435.54 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 155797050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).