N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide

C29H24FN5O4 — CID 135410889

IUPACN-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C[C@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIInChI=1S/C29H24FN5O4/c30-18-8-9-21(25(36)13-18)24-15-22(23(16-31)28(34-24)35-29(38)26-7-3-11-39-26)17-4-1-5-20(12-17)33-27(37)14-19-6-2-10-32-19/h1,3-5,7-9,11-13,15,19,32,36H,2,6,10,14H2,(H,33,37)(H,34,35,38)/t19-/m1/s1
InChIKeyRSYNYLIYCFUNTG-LJQANCHMSA-N
MW525.54 g/mol
LogP5.06
Rot. Bonds7

About N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide

N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide (PubChem CID 135410889) has the molecular formula C29H24FN5O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide
PubChem CID135410889
Molecular FormulaC29H24FN5O4
Molecular Weight525.54 g/mol
Exact Mass525.18
IUPAC NameN-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C[C@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIInChI=1S/C29H24FN5O4/c30-18-8-9-21(25(36)13-18)24-15-22(23(16-31)28(34-24)35-29(38)26-7-3-11-39-26)17-4-1-5-20(12-17)33-27(37)14-19-6-2-10-32-19/h1,3-5,7-9,11-13,15,19,32,36H,2,6,10,14H2,(H,33,37)(H,34,35,38)/t19-/m1/s1
InChIKeyRSYNYLIYCFUNTG-LJQANCHMSA-N
XLogP5.06
TPSA140.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide?
The IUPAC name of N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide (CID 135410889) is N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide?
The canonical SMILES for N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide is N#Cc1c(-c2cccc(NC(=O)C[C@H]3CCCN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1.
What is the InChIKey of N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide?
The InChIKey is RSYNYLIYCFUNTG-LJQANCHMSA-N. The full InChI is InChI=1S/C29H24FN5O4/c30-18-8-9-21(25(36)13-18)24-15-22(23(16-31)28(34-24)35-29(38)26-7-3-11-39-26)17-4-1-5-20(12-17)33-27(37)14-19-6-2-10-32-19/h1,3-5,7-9,11-13,15,19,32,36H,2,6,10,14H2,(H,33,37)(H,34,35,38)/t19-/m1/s1.
What are the key properties of N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide?
N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-4-[3-[[2-[(2R)-pyrrolidin-2-yl]acetyl]amino]phenyl]-2-pyridinyl]furan-2-carboxamide is sourced from PubChem (CID 135410889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).