3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C25H35FN4O3 — CID 91362236

IUPAC3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCCCCC#CCN1CC[C@@H](Nc2ncc(C=CC(=O)NOC3CCCCO3)cc2F)C1
InChIInChI=1S/C25H35FN4O3/c1-2-3-4-5-6-8-14-30-15-13-21(19-30)28-25-22(26)17-20(18-27-25)11-12-23(31)29-33-24-10-7-9-16-32-24/h11-12,17-18,21,24H,2-5,7,9-10,13-16,19H2,1H3,(H,27,28)(H,29,31)/t21-,24?/m1/s1
InChIKeySWTHDUCPKROLEK-CILPGNKCSA-N
MW458.58 g/mol
LogP3.88
Rot. Bonds10

About 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 91362236) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID91362236
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Name3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCCCCCC#CCN1CC[C@@H](Nc2ncc(C=CC(=O)NOC3CCCCO3)cc2F)C1
InChIInChI=1S/C25H35FN4O3/c1-2-3-4-5-6-8-14-30-15-13-21(19-30)28-25-22(26)17-20(18-27-25)11-12-23(31)29-33-24-10-7-9-16-32-24/h11-12,17-18,21,24H,2-5,7,9-10,13-16,19H2,1H3,(H,27,28)(H,29,31)/t21-,24?/m1/s1
InChIKeySWTHDUCPKROLEK-CILPGNKCSA-N
XLogP3.88
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 91362236) is 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is CCCCCC#CCN1CC[C@@H](Nc2ncc(C=CC(=O)NOC3CCCCO3)cc2F)C1.
What is the InChIKey of 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is SWTHDUCPKROLEK-CILPGNKCSA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-2-3-4-5-6-8-14-30-15-13-21(19-30)28-25-22(26)17-20(18-27-25)11-12-23(31)29-33-24-10-7-9-16-32-24/h11-12,17-18,21,24H,2-5,7,9-10,13-16,19H2,1H3,(H,27,28)(H,29,31)/t21-,24?/m1/s1.
What are the key properties of 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 458.58 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 91362236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).