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

C24H22FN5O4 — CID 129244355

IUPAC1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)C3(C#N)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H22FN5O4/c25-18-12-30(22(32)13-31)8-4-20(18)34-19-2-1-15(9-17(19)11-26)16-3-7-28-21(10-16)29-23(33)24(14-27)5-6-24/h1-3,7,9-10,18,20,31H,4-6,8,12-13H2,(H,28,29,33)/t18-,20+/m1/s1
InChIKeyFOVJSJJLLKDJEB-QUCCMNQESA-N
MW463.47 g/mol
LogP2.17
Rot. Bonds6

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

1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129244355) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID129244355
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)C3(C#N)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C24H22FN5O4/c25-18-12-30(22(32)13-31)8-4-20(18)34-19-2-1-15(9-17(19)11-26)16-3-7-28-21(10-16)29-23(33)24(14-27)5-6-24/h1-3,7,9-10,18,20,31H,4-6,8,12-13H2,(H,28,29,33)/t18-,20+/m1/s1
InChIKeyFOVJSJJLLKDJEB-QUCCMNQESA-N
XLogP2.17
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

(2R)-2-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 129256398
2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129270579
N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
CID 129270661
(2R)-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide;methyl formate
CID 145336296
N-[4-[3-cyano-4-[3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]formamide
CID 129270870
trans-(1R,2R)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 129243982
N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129244436
trans-(1S,2R)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
CID 159229886
(2S)-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
CID 129256465
cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129261128
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
CID 129261153
2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide
CID 129256477

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129244355) is 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)C3(C#N)CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is FOVJSJJLLKDJEB-QUCCMNQESA-N. The full InChI is InChI=1S/C24H22FN5O4/c25-18-12-30(22(32)13-31)8-4-20(18)34-19-2-1-15(9-17(19)11-26)16-3-7-28-21(10-16)29-23(33)24(14-27)5-6-24/h1-3,7,9-10,18,20,31H,4-6,8,12-13H2,(H,28,29,33)/t18-,20+/m1/s1.
What are the key properties of 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129244355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).