1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine

C23H18ClF2N5O2S — CID 155567955

IUPAC1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)c(Nc2ncccn2)c1
InChIInChI=1S/C23H18ClF2N5O2S/c1-34(32,33)14-8-9-18(19(13-14)31-23-28-11-4-12-29-23)30-21(22-17(25)7-3-10-27-22)15-5-2-6-16(24)20(15)26/h2-13,21,30H,1H3,(H,28,29,31)/t21-/m0/s1
InChIKeyDZZYQWFYFSXJEI-NRFANRHFSA-N
MW501.95 g/mol
LogP5.15
Rot. Bonds7

About 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine

1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine (PubChem CID 155567955) has the molecular formula C23H18ClF2N5O2S and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
PubChem CID155567955
Molecular FormulaC23H18ClF2N5O2S
Molecular Weight501.95 g/mol
Exact Mass501.08
IUPAC Name1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)c(Nc2ncccn2)c1
InChIInChI=1S/C23H18ClF2N5O2S/c1-34(32,33)14-8-9-18(19(13-14)31-23-28-11-4-12-29-23)30-21(22-17(25)7-3-10-27-22)15-5-2-6-16(24)20(15)26/h2-13,21,30H,1H3,(H,28,29,31)/t21-/m0/s1
InChIKeyDZZYQWFYFSXJEI-NRFANRHFSA-N
XLogP5.15
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine (CID 155567955) is 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine is CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)c(Nc2ncccn2)c1.
What is the InChIKey of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
The InChIKey is DZZYQWFYFSXJEI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2S/c1-34(32,33)14-8-9-18(19(13-14)31-23-28-11-4-12-29-23)30-21(22-17(25)7-3-10-27-22)15-5-2-6-16(24)20(15)26/h2-13,21,30H,1H3,(H,28,29,31)/t21-/m0/s1.
What are the key properties of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine has a molecular weight of 501.95 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 155567955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).