4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

C25H29F2N3O3 — CID 156753137

IUPAC4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1ccc(F)c(/C=C(\F)c2cncc(NC3CCOCC3)c2)c1
InChIInChI=1S/C25H29F2N3O3/c26-21-6-5-16(25(32)30-23-3-1-2-4-24(23)31)11-17(21)13-22(27)18-12-20(15-28-14-18)29-19-7-9-33-10-8-19/h5-6,11-15,19,23-24,29,31H,1-4,7-10H2,(H,30,32)/b22-13-/t23-,24-/m0/s1
InChIKeyHGDXLMWTJVVXRJ-WFWCKVFRSA-N
MW457.52 g/mol
LogP4.31
Rot. Bonds6

About 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (PubChem CID 156753137) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
PubChem CID156753137
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1ccc(F)c(/C=C(\F)c2cncc(NC3CCOCC3)c2)c1
InChIInChI=1S/C25H29F2N3O3/c26-21-6-5-16(25(32)30-23-3-1-2-4-24(23)31)11-17(21)13-22(27)18-12-20(15-28-14-18)29-19-7-9-33-10-8-19/h5-6,11-15,19,23-24,29,31H,1-4,7-10H2,(H,30,32)/b22-13-/t23-,24-/m0/s1
InChIKeyHGDXLMWTJVVXRJ-WFWCKVFRSA-N
XLogP4.31
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (CID 156753137) is 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(F)c(/C=C(\F)c2cncc(NC3CCOCC3)c2)c1.
What is the InChIKey of 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The InChIKey is HGDXLMWTJVVXRJ-WFWCKVFRSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c26-21-6-5-16(25(32)30-23-3-1-2-4-24(23)31)11-17(21)13-22(27)18-12-20(15-28-14-18)29-19-7-9-33-10-8-19/h5-6,11-15,19,23-24,29,31H,1-4,7-10H2,(H,30,32)/b22-13-/t23-,24-/m0/s1.
What are the key properties of 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide has a molecular weight of 457.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(Z)-2-fluoro-2-[5-(oxan-4-ylamino)-3-pyridinyl]ethenyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 156753137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).