N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide

C24H20Cl2FN3O2S — CID 123318396

IUPACN-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1SCC1CC1
InChIInChI=1S/C24H20Cl2FN3O2S/c1-30(24(32)21-18(26)3-2-4-19(21)27)23-20(33-12-13-5-6-13)10-15(11-29-23)16-9-14(22(28)31)7-8-17(16)25/h2-4,7-11,13H,5-6,12H2,1H3,(H2,28,31)
InChIKeyLFSJFUYXDCQCKA-UHFFFAOYSA-N
MW504.41 g/mol
LogP6.07
Rot. Bonds7

About N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 123318396) has the molecular formula C24H20Cl2FN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID123318396
Molecular FormulaC24H20Cl2FN3O2S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1SCC1CC1
InChIInChI=1S/C24H20Cl2FN3O2S/c1-30(24(32)21-18(26)3-2-4-19(21)27)23-20(33-12-13-5-6-13)10-15(11-29-23)16-9-14(22(28)31)7-8-17(16)25/h2-4,7-11,13H,5-6,12H2,1H3,(H2,28,31)
InChIKeyLFSJFUYXDCQCKA-UHFFFAOYSA-N
XLogP6.07
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 123318396) is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1SCC1CC1.
What is the InChIKey of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is LFSJFUYXDCQCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O2S/c1-30(24(32)21-18(26)3-2-4-19(21)27)23-20(33-12-13-5-6-13)10-15(11-29-23)16-9-14(22(28)31)7-8-17(16)25/h2-4,7-11,13H,5-6,12H2,1H3,(H2,28,31).
What are the key properties of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 504.41 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 123318396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).