4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide

C23H18Cl2FN7O3 — CID 168869200

IUPAC4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide
SMILESCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C23H18Cl2FN7O3/c1-2-18(23(36)29-13-4-5-14(22(27)35)16(26)8-13)32-11-28-17(9-21(32)34)15-7-12(24)3-6-19(15)33-10-20(25)30-31-33/h3-11,18H,2H2,1H3,(H2,27,35)(H,29,36)/t18-/m0/s1
InChIKeyJMTXLCVRTLCWNK-SFHVURJKSA-N
MW530.35 g/mol
LogP3.63
Rot. Bonds7

About 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide

4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide (PubChem CID 168869200) has the molecular formula C23H18Cl2FN7O3 and a molecular weight of 530.35 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide
PubChem CID168869200
Molecular FormulaC23H18Cl2FN7O3
Molecular Weight530.35 g/mol
Exact Mass529.08
IUPAC Name4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide
SMILESCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C23H18Cl2FN7O3/c1-2-18(23(36)29-13-4-5-14(22(27)35)16(26)8-13)32-11-28-17(9-21(32)34)15-7-12(24)3-6-19(15)33-10-20(25)30-31-33/h3-11,18H,2H2,1H3,(H2,27,35)(H,29,36)/t18-/m0/s1
InChIKeyJMTXLCVRTLCWNK-SFHVURJKSA-N
XLogP3.63
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide (CID 168869200) is 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide is CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide?
The InChIKey is JMTXLCVRTLCWNK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18Cl2FN7O3/c1-2-18(23(36)29-13-4-5-14(22(27)35)16(26)8-13)32-11-28-17(9-21(32)34)15-7-12(24)3-6-19(15)33-10-20(25)30-31-33/h3-11,18H,2H2,1H3,(H2,27,35)(H,29,36)/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide?
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide has a molecular weight of 530.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 168869200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).