N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide

C22H23FN4O2 — CID 129244007

IUPACN-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)Nc1cc(-c2ccc(O[C@H]3CCNC[C@H]3F)c(C#N)c2)ccn1
InChIInChI=1S/C22H23FN4O2/c1-13-8-17(13)22(28)27-21-10-15(4-7-26-21)14-2-3-19(16(9-14)11-24)29-20-5-6-25-12-18(20)23/h2-4,7,9-10,13,17-18,20,25H,5-6,8,12H2,1H3,(H,26,27,28)/t13?,17?,18-,20+/m1/s1
InChIKeyWRACWNGOVQIIER-DTYDVHMXSA-N
MW394.45 g/mol
LogP3.29
Rot. Bonds5

About N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide

N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 129244007) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
PubChem CID129244007
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)Nc1cc(-c2ccc(O[C@H]3CCNC[C@H]3F)c(C#N)c2)ccn1
InChIInChI=1S/C22H23FN4O2/c1-13-8-17(13)22(28)27-21-10-15(4-7-26-21)14-2-3-19(16(9-14)11-24)29-20-5-6-25-12-18(20)23/h2-4,7,9-10,13,17-18,20,25H,5-6,8,12H2,1H3,(H,26,27,28)/t13?,17?,18-,20+/m1/s1
InChIKeyWRACWNGOVQIIER-DTYDVHMXSA-N
XLogP3.29
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129243985
(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 129243911
(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
(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
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 140792799
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-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129244436
N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-phenylcyclopropane-1-carboxamide
CID 129270661
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 129244208
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
cis-(1R,2R)-2-cyano-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129256376
N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
CID 129261153

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide (CID 129244007) is N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)Nc1cc(-c2ccc(O[C@H]3CCNC[C@H]3F)c(C#N)c2)ccn1.
What is the InChIKey of N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is WRACWNGOVQIIER-DTYDVHMXSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-13-8-17(13)22(28)27-21-10-15(4-7-26-21)14-2-3-19(16(9-14)11-24)29-20-5-6-25-12-18(20)23/h2-4,7,9-10,13,17-18,20,25H,5-6,8,12H2,1H3,(H,26,27,28)/t13?,17?,18-,20+/m1/s1.
What are the key properties of N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide?
N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 129244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).