N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine

C18H18ClF2N5O2S — CID 177133985

IUPACN-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine
SMILES[H]N=[S@](C)(=O)c1cnc([C@H](Nc2ccc(F)c(C)n2)c2cc(Cl)c(F)cc2OC)[nH]1
InChIInChI=1S/C18H18ClF2N5O2S/c1-9-12(20)4-5-15(24-9)25-17(18-23-8-16(26-18)29(3,22)27)10-6-11(19)13(21)7-14(10)28-2/h4-8,17,22H,1-3H3,(H,23,26)(H,24,25)/t17-,29-/m1/s1
InChIKeyZYPSZGIEOZJIMA-CQGGRAHPSA-N
MW441.89 g/mol
LogP4.29
Rot. Bonds6

About N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine

N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine (PubChem CID 177133985) has the molecular formula C18H18ClF2N5O2S and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine
PubChem CID177133985
Molecular FormulaC18H18ClF2N5O2S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC NameN-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine
SMILES[H]N=[S@](C)(=O)c1cnc([C@H](Nc2ccc(F)c(C)n2)c2cc(Cl)c(F)cc2OC)[nH]1
InChIInChI=1S/C18H18ClF2N5O2S/c1-9-12(20)4-5-15(24-9)25-17(18-23-8-16(26-18)29(3,22)27)10-6-11(19)13(21)7-14(10)28-2/h4-8,17,22H,1-3H3,(H,23,26)(H,24,25)/t17-,29-/m1/s1
InChIKeyZYPSZGIEOZJIMA-CQGGRAHPSA-N
XLogP4.29
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine?
The IUPAC name of N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine (CID 177133985) is N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine.
What is the SMILES notation for N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine?
The canonical SMILES for N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine is [H]N=[S@](C)(=O)c1cnc([C@H](Nc2ccc(F)c(C)n2)c2cc(Cl)c(F)cc2OC)[nH]1.
What is the InChIKey of N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine?
The InChIKey is ZYPSZGIEOZJIMA-CQGGRAHPSA-N. The full InChI is InChI=1S/C18H18ClF2N5O2S/c1-9-12(20)4-5-15(24-9)25-17(18-23-8-16(26-18)29(3,22)27)10-6-11(19)13(21)7-14(10)28-2/h4-8,17,22H,1-3H3,(H,23,26)(H,24,25)/t17-,29-/m1/s1.
What are the key properties of N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine?
N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine has a molecular weight of 441.89 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine is sourced from PubChem (CID 177133985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).