(2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide

C23H19ClF4N4O3 — CID 68676265

IUPAC(2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)c(-n2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)c(F)c1)[C@@H]1CCCN1
InChIInChI=1S/C23H19ClF4N4O3/c24-19-22(35-10-13-3-4-14(25)8-15(13)26)31-11-32(23(19)34)20-16(27)6-12(7-17(20)28)9-30-21(33)18-2-1-5-29-18/h3-4,6-8,11,18,29H,1-2,5,9-10H2,(H,30,33)/t18-/m0/s1
InChIKeyKYDXPPGZTLUCSH-SFHVURJKSA-N
MW510.88 g/mol
LogP3.39
Rot. Bonds7

About (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 68676265) has the molecular formula C23H19ClF4N4O3 and a molecular weight of 510.88 g/mol. Its IUPAC name is (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID68676265
Molecular FormulaC23H19ClF4N4O3
Molecular Weight510.88 g/mol
Exact Mass510.11
IUPAC Name(2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)c(-n2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)c(F)c1)[C@@H]1CCCN1
InChIInChI=1S/C23H19ClF4N4O3/c24-19-22(35-10-13-3-4-14(25)8-15(13)26)31-11-32(23(19)34)20-16(27)6-12(7-17(20)28)9-30-21(33)18-2-1-5-29-18/h3-4,6-8,11,18,29H,1-2,5,9-10H2,(H,30,33)/t18-/m0/s1
InChIKeyKYDXPPGZTLUCSH-SFHVURJKSA-N
XLogP3.39
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889
N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 110012377
N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
CID 64568354
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-2-carboxamide
CID 93057625
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 176799707
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
N-[[4-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]-2-hydroxyacetamide
CID 21090291
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methyl-N-[(4R)-2-methyl-3-oxo-1,2-oxazolidin-4-yl]benzamide;methane
CID 160979833
(2S)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]piperidine-2-carboxamide
CID 103812920
(2S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081687

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide (CID 68676265) is (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(F)c(-n2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)c(F)c1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KYDXPPGZTLUCSH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3/c24-19-22(35-10-13-3-4-14(25)8-15(13)26)31-11-32(23(19)34)20-16(27)6-12(7-17(20)28)9-30-21(33)18-2-1-5-29-18/h3-4,6-8,11,18,29H,1-2,5,9-10H2,(H,30,33)/t18-/m0/s1.
What are the key properties of (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 510.88 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-3,5-difluorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68676265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).