N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

C23H23FN4O4 — CID 129256304

IUPACN-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H23FN4O4/c24-18-12-28(22(30)13-29)8-6-21(18)32-20-4-3-15(9-16(20)11-25)19-10-17(5-7-26-19)27-23(31)14-1-2-14/h3-5,7,9-10,14,18,21,29H,1-2,6,8,12-13H2,(H,26,27,31)/t18-,21-/m1/s1
InChIKeyGQMMWUVYTQIIHX-WIYYLYMNSA-N
MW438.46 g/mol
LogP2.28
Rot. Bonds6

About N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256304) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256304
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC NameN-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H23FN4O4/c24-18-12-28(22(30)13-29)8-6-21(18)32-20-4-3-15(9-16(20)11-25)19-10-17(5-7-26-19)27-23(31)14-1-2-14/h3-5,7,9-10,14,18,21,29H,1-2,6,8,12-13H2,(H,26,27,31)/t18-,21-/m1/s1
InChIKeyGQMMWUVYTQIIHX-WIYYLYMNSA-N
XLogP2.28
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256304) is N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is GQMMWUVYTQIIHX-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H23FN4O4/c24-18-12-28(22(30)13-29)8-6-21(18)32-20-4-3-15(9-16(20)11-25)19-10-17(5-7-26-19)27-23(31)14-1-2-14/h3-5,7,9-10,14,18,21,29H,1-2,6,8,12-13H2,(H,26,27,31)/t18-,21-/m1/s1.
What are the key properties of N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 438.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-cyano-4-[(3R,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).