(2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide

C25H37FN4O4 — CID 59242167

IUPAC(2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1F)C(=O)NCC1CCCCC1
InChIInChI=1S/C25H37FN4O4/c1-17(2)23(25(32)28-15-18-8-4-3-5-9-18)29-24-20(26)14-19(16-27-24)11-12-21(31)30-34-22-10-6-7-13-33-22/h11-12,14,16-18,22-23H,3-10,13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/b12-11+/t22?,23-/m1/s1
InChIKeyCEPJITZUDJVVGN-MOUCURCDSA-N
MW476.59 g/mol
LogP3.94
Rot. Bonds10

About (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide

(2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide (PubChem CID 59242167) has the molecular formula C25H37FN4O4 and a molecular weight of 476.59 g/mol. Its IUPAC name is (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide
PubChem CID59242167
Molecular FormulaC25H37FN4O4
Molecular Weight476.59 g/mol
Exact Mass476.28
IUPAC Name(2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1F)C(=O)NCC1CCCCC1
InChIInChI=1S/C25H37FN4O4/c1-17(2)23(25(32)28-15-18-8-4-3-5-9-18)29-24-20(26)14-19(16-27-24)11-12-21(31)30-34-22-10-6-7-13-33-22/h11-12,14,16-18,22-23H,3-10,13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/b12-11+/t22?,23-/m1/s1
InChIKeyCEPJITZUDJVVGN-MOUCURCDSA-N
XLogP3.94
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide (CID 59242167) is (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide is CC(C)[C@@H](Nc1ncc(/C=C/C(=O)NOC2CCCCO2)cc1F)C(=O)NCC1CCCCC1.
What is the InChIKey of (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide?
The InChIKey is CEPJITZUDJVVGN-MOUCURCDSA-N. The full InChI is InChI=1S/C25H37FN4O4/c1-17(2)23(25(32)28-15-18-8-4-3-5-9-18)29-24-20(26)14-19(16-27-24)11-12-21(31)30-34-22-10-6-7-13-33-22/h11-12,14,16-18,22-23H,3-10,13,15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/b12-11+/t22?,23-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide?
(2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide has a molecular weight of 476.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylmethyl)-2-[[3-fluoro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-3-methylbutanamide is sourced from PubChem (CID 59242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).