4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide

C27H22ClFN6O4 — CID 118978489

IUPAC4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H22ClFN6O4/c1-34-8-7-18(33-34)11-23(27(38)32-17-5-6-19(26(31)37)22(29)10-17)35-14-24(39-2)21(12-25(35)36)20-9-16(28)4-3-15(20)13-30/h3-10,12,14,23H,11H2,1-2H3,(H2,31,37)(H,32,38)
InChIKeyRXBIHDSWNDXWFG-UHFFFAOYSA-N
MW548.96 g/mol
LogP3.44
Rot. Bonds8

About 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide

4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide (PubChem CID 118978489) has the molecular formula C27H22ClFN6O4 and a molecular weight of 548.96 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide
PubChem CID118978489
Molecular FormulaC27H22ClFN6O4
Molecular Weight548.96 g/mol
Exact Mass548.14
IUPAC Name4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H22ClFN6O4/c1-34-8-7-18(33-34)11-23(27(38)32-17-5-6-19(26(31)37)22(29)10-17)35-14-24(39-2)21(12-25(35)36)20-9-16(28)4-3-15(20)13-30/h3-10,12,14,23H,11H2,1-2H3,(H2,31,37)(H,32,38)
InChIKeyRXBIHDSWNDXWFG-UHFFFAOYSA-N
XLogP3.44
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.96
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide (CID 118978489) is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide is COc1cn(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
The InChIKey is RXBIHDSWNDXWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O4/c1-34-8-7-18(33-34)11-23(27(38)32-17-5-6-19(26(31)37)22(29)10-17)35-14-24(39-2)21(12-25(35)36)20-9-16(28)4-3-15(20)13-30/h3-10,12,14,23H,11H2,1-2H3,(H2,31,37)(H,32,38).
What are the key properties of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide has a molecular weight of 548.96 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 118978489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).