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

C24H22FN5O4 — CID 129270579

IUPAC2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)C3CC3C#N)c2)ccc1OC1CCN(C(=O)CO)CC1F
InChIInChI=1S/C24H22FN5O4/c25-19-12-30(23(32)13-31)6-4-21(19)34-20-2-1-14(7-17(20)11-27)15-3-5-28-22(9-15)29-24(33)18-8-16(18)10-26/h1-3,5,7,9,16,18-19,21,31H,4,6,8,12-13H2,(H,28,29,33)
InChIKeyNCDGCPZFEVBPQL-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.03
Rot. Bonds6

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

2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129270579) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID129270579
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)C3CC3C#N)c2)ccc1OC1CCN(C(=O)CO)CC1F
InChIInChI=1S/C24H22FN5O4/c25-19-12-30(23(32)13-31)6-4-21(19)34-20-2-1-14(7-17(20)11-27)15-3-5-28-22(9-15)29-24(33)18-8-16(18)10-26/h1-3,5,7,9,16,18-19,21,31H,4,6,8,12-13H2,(H,28,29,33)
InChIKeyNCDGCPZFEVBPQL-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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
2-cyano-N-[3-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropane-1-carboxamide
CID 129256477
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
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
2-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129243985
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
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
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 140792799

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129270579) is 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)C3CC3C#N)c2)ccc1OC1CCN(C(=O)CO)CC1F.
What is the InChIKey of 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is NCDGCPZFEVBPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c25-19-12-30(23(32)13-31)6-4-21(19)34-20-2-1-14(7-17(20)11-27)15-3-5-28-22(9-15)29-24(33)18-8-16(18)10-26/h1-3,5,7,9,16,18-19,21,31H,4,6,8,12-13H2,(H,28,29,33).
What are the key properties of 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
2-cyano-N-[4-[3-cyano-4-[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 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129270579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).