N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine

C19H20ClF2N5OS — CID 177133866

IUPACN-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine
SMILES[H]N=[S@](C)(=O)c1nc(C(Nc2ccc(F)c(CC)n2)c2ccc(F)c(Cl)c2)[nH]c1C
InChIInChI=1S/C19H20ClF2N5OS/c1-4-15-14(22)7-8-16(25-15)26-17(11-5-6-13(21)12(20)9-11)18-24-10(2)19(27-18)29(3,23)28/h5-9,17,23H,4H2,1-3H3,(H,24,27)(H,25,26)/t17?,29-/m1/s1
InChIKeyHOFCXJABZSVTJO-SNIQBREISA-N
MW439.92 g/mol
LogP4.84
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine

N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine (PubChem CID 177133866) has the molecular formula C19H20ClF2N5OS and a molecular weight of 439.92 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine
PubChem CID177133866
Molecular FormulaC19H20ClF2N5OS
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine
SMILES[H]N=[S@](C)(=O)c1nc(C(Nc2ccc(F)c(CC)n2)c2ccc(F)c(Cl)c2)[nH]c1C
InChIInChI=1S/C19H20ClF2N5OS/c1-4-15-14(22)7-8-16(25-15)26-17(11-5-6-13(21)12(20)9-11)18-24-10(2)19(27-18)29(3,23)28/h5-9,17,23H,4H2,1-3H3,(H,24,27)(H,25,26)/t17?,29-/m1/s1
InChIKeyHOFCXJABZSVTJO-SNIQBREISA-N
XLogP4.84
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine (CID 177133866) is N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine is [H]N=[S@](C)(=O)c1nc(C(Nc2ccc(F)c(CC)n2)c2ccc(F)c(Cl)c2)[nH]c1C.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine?
The InChIKey is HOFCXJABZSVTJO-SNIQBREISA-N. The full InChI is InChI=1S/C19H20ClF2N5OS/c1-4-15-14(22)7-8-16(25-15)26-17(11-5-6-13(21)12(20)9-11)18-24-10(2)19(27-18)29(3,23)28/h5-9,17,23H,4H2,1-3H3,(H,24,27)(H,25,26)/t17?,29-/m1/s1.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine?
N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine has a molecular weight of 439.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine is sourced from PubChem (CID 177133866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).