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

C20H20ClF2N5OS — CID 177134092

IUPACN-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine
SMILES[H]N=[S@](C)(=O)c1nc(C(Nc2ccc(F)c(C3CC3)n2)c2ccc(F)c(Cl)c2)[nH]c1C
InChIInChI=1S/C20H20ClF2N5OS/c1-10-20(30(2,24)29)28-19(25-10)18(12-5-6-14(22)13(21)9-12)27-16-8-7-15(23)17(26-16)11-3-4-11/h5-9,11,18,24H,3-4H2,1-2H3,(H,25,28)(H,26,27)/t18?,30-/m1/s1
InChIKeyIDBVVRAWCBDRNZ-ZGPRTBGDSA-N
MW451.93 g/mol
LogP5.16
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine (PubChem CID 177134092) has the molecular formula C20H20ClF2N5OS and a molecular weight of 451.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine
PubChem CID177134092
Molecular FormulaC20H20ClF2N5OS
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine
SMILES[H]N=[S@](C)(=O)c1nc(C(Nc2ccc(F)c(C3CC3)n2)c2ccc(F)c(Cl)c2)[nH]c1C
InChIInChI=1S/C20H20ClF2N5OS/c1-10-20(30(2,24)29)28-19(25-10)18(12-5-6-14(22)13(21)9-12)27-16-8-7-15(23)17(26-16)11-3-4-11/h5-9,11,18,24H,3-4H2,1-2H3,(H,25,28)(H,26,27)/t18?,30-/m1/s1
InChIKeyIDBVVRAWCBDRNZ-ZGPRTBGDSA-N
XLogP5.16
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-ethyl-5-fluoropyridin-2-amine
CID 177133866
N-[(3-chlorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine
CID 177133833
5-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
CID 177134060
2-[(R)-(3-chloro-4-fluorophenyl)-(4-methoxycyclohexyl)oxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 177133881
2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 177134015
N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol
CID 177133944
N-[(R)-(5-chloro-4-fluoro-2-methoxyphenyl)-[5-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-5-fluoro-6-methylpyridin-2-amine
CID 177133985
(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol;(2R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 177133846
[2-[(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]oxymethyl]-5-methyl-1H-imidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 177134008
1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 116950939
2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide
CID 177134023
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine (CID 177134092) is N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-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-cyclopropyl-5-fluoropyridin-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine is [H]N=[S@](C)(=O)c1nc(C(Nc2ccc(F)c(C3CC3)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-cyclopropyl-5-fluoropyridin-2-amine?
The InChIKey is IDBVVRAWCBDRNZ-ZGPRTBGDSA-N. The full InChI is InChI=1S/C20H20ClF2N5OS/c1-10-20(30(2,24)29)28-19(25-10)18(12-5-6-14(22)13(21)9-12)27-16-8-7-15(23)17(26-16)11-3-4-11/h5-9,11,18,24H,3-4H2,1-2H3,(H,25,28)(H,26,27)/t18?,30-/m1/s1.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine?
N-[(3-chloro-4-fluorophenyl)-[5-methyl-4-(methylsulfonimidoyl)-1H-imidazol-2-yl]methyl]-6-cyclopropyl-5-fluoropyridin-2-amine has a molecular weight of 451.93 g/mol, XLogP of 5.16, 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-cyclopropyl-5-fluoropyridin-2-amine is sourced from PubChem (CID 177134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).