(2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride

C28H23ClFN5O5 — CID 140537799

IUPAC(2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N#Cc1c(-c2cccc(NC(=O)[C@@H]3CC(O)CN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIInChI=1S/C28H22FN5O5.ClH/c29-16-6-7-19(24(36)10-16)22-12-20(21(13-30)26(33-22)34-28(38)25-5-2-8-39-25)15-3-1-4-17(9-15)32-27(37)23-11-18(35)14-31-23;/h1-10,12,18,23,31,35-36H,11,14H2,(H,32,37)(H,33,34,38);1H/t18?,23-;/m0./s1
InChIKeySWRGYELNIWGXAV-IAFNJVLHSA-N
MW563.97 g/mol
LogP4.06
Rot. Bonds6

About (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 140537799) has the molecular formula C28H23ClFN5O5 and a molecular weight of 563.97 g/mol. Its IUPAC name is (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
PubChem CID140537799
Molecular FormulaC28H23ClFN5O5
Molecular Weight563.97 g/mol
Exact Mass563.14
IUPAC Name(2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N#Cc1c(-c2cccc(NC(=O)[C@@H]3CC(O)CN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIInChI=1S/C28H22FN5O5.ClH/c29-16-6-7-19(24(36)10-16)22-12-20(21(13-30)26(33-22)34-28(38)25-5-2-8-39-25)15-3-1-4-17(9-15)32-27(37)23-11-18(35)14-31-23;/h1-10,12,18,23,31,35-36H,11,14H2,(H,32,37)(H,33,34,38);1H/t18?,23-;/m0./s1
InChIKeySWRGYELNIWGXAV-IAFNJVLHSA-N
XLogP4.06
TPSA160.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.97
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-[(3-fluorophenyl)methoxy]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119739957
N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119741551
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119856957
4-hydroxy-N-(3-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 119857481
N-[3-(difluoromethylsulfanyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119770525
4-hydroxy-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119670498
N-[3-(azepan-1-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119892146
4-hydroxy-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119852977
N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817
4-hydroxy-N-(3-iodophenyl)pyrrolidine-2-carboxamide
CID 43124625
N-[4-[3-[(1-aminocyclobutanecarbonyl)amino]phenyl]-6-(4-chloro-2-hydroxyphenyl)-3-cyanopyridin-1-ium-2-yl]furan-2-carboxamide
CID 143407219
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
CID 135682302

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride (CID 140537799) is (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride is Cl.N#Cc1c(-c2cccc(NC(=O)[C@@H]3CC(O)CN3)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1.
What is the InChIKey of (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is SWRGYELNIWGXAV-IAFNJVLHSA-N. The full InChI is InChI=1S/C28H22FN5O5.ClH/c29-16-6-7-19(24(36)10-16)22-12-20(21(13-30)26(33-22)34-28(38)25-5-2-8-39-25)15-3-1-4-17(9-15)32-27(37)23-11-18(35)14-31-23;/h1-10,12,18,23,31,35-36H,11,14H2,(H,32,37)(H,33,34,38);1H/t18?,23-;/m0./s1.
What are the key properties of (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 563.97 g/mol, XLogP of 4.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[3-cyano-6-(4-fluoro-2-hydroxyphenyl)-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140537799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).