N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

C27H29F3N4O3S — CID 164878015

IUPACN-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCNC1(c2cc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccn2)COC1
InChIInChI=1S/C27H29F3N4O3S/c1-31-26(16-37-17-26)24-14-19(12-13-32-24)18-2-7-22(8-3-18)38(35,36)23-9-5-21(6-10-23)34-25-11-4-20(15-33-25)27(28,29)30/h2-4,7-8,11-15,21,23,31H,5-6,9-10,16-17H2,1H3,(H,33,34)
InChIKeySKKGNXWQZAVKOR-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.80
Rot. Bonds7

About N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878015) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878015
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC NameN-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCNC1(c2cc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccn2)COC1
InChIInChI=1S/C27H29F3N4O3S/c1-31-26(16-37-17-26)24-14-19(12-13-32-24)18-2-7-22(8-3-18)38(35,36)23-9-5-21(6-10-23)34-25-11-4-20(15-33-25)27(28,29)30/h2-4,7-8,11-15,21,23,31H,5-6,9-10,16-17H2,1H3,(H,33,34)
InChIKeySKKGNXWQZAVKOR-UHFFFAOYSA-N
XLogP4.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878165
N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878074
N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878089
3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 164878231
7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
CID 164878031
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
CID 164878206
N-[4-[4-[2-(triazol-2-yl)-4-pyridinyl]phenyl]sulfanylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164877994
N-(4-ethylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine
CID 63540704

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (CID 164878015) is N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is CNC1(c2cc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)ccn2)COC1.
What is the InChIKey of N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SKKGNXWQZAVKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-31-26(16-37-17-26)24-14-19(12-13-32-24)18-2-7-22(8-3-18)38(35,36)23-9-5-21(6-10-23)34-25-11-4-20(15-33-25)27(28,29)30/h2-4,7-8,11-15,21,23,31H,5-6,9-10,16-17H2,1H3,(H,33,34).
What are the key properties of N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 546.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).