4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H31F3N10O2S — CID 155688541

IUPAC4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cn(C)cn5)CC4)ncc3C(F)(F)F)cn2)c(C)n1
InChIInChI=1S/C26H31F3N10O2S/c1-4-30-12-20-5-6-22(17(2)34-20)39-14-18(11-33-39)24-21(26(27,28)29)13-31-25(36-24)35-19-7-9-38(10-8-19)42(40,41)23-15-37(3)16-32-23/h5-6,11,13-16,19,30H,4,7-10,12H2,1-3H3,(H,31,35,36)
InChIKeyVTZGGZRXAJSNKF-UHFFFAOYSA-N
MW604.66 g/mol
LogP3.16
Rot. Bonds9

About 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688541) has the molecular formula C26H31F3N10O2S and a molecular weight of 604.66 g/mol. Its IUPAC name is 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688541
Molecular FormulaC26H31F3N10O2S
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Name4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cn(C)cn5)CC4)ncc3C(F)(F)F)cn2)c(C)n1
InChIInChI=1S/C26H31F3N10O2S/c1-4-30-12-20-5-6-22(17(2)34-20)39-14-18(11-33-39)24-21(26(27,28)29)13-31-25(36-24)35-19-7-9-38(10-8-19)42(40,41)23-15-37(3)16-32-23/h5-6,11,13-16,19,30H,4,7-10,12H2,1-3H3,(H,31,35,36)
InChIKeyVTZGGZRXAJSNKF-UHFFFAOYSA-N
XLogP3.16
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688541) is 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCNCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)c5cn(C)cn5)CC4)ncc3C(F)(F)F)cn2)c(C)n1.
What is the InChIKey of 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VTZGGZRXAJSNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N10O2S/c1-4-30-12-20-5-6-22(17(2)34-20)39-14-18(11-33-39)24-21(26(27,28)29)13-31-25(36-24)35-19-7-9-38(10-8-19)42(40,41)23-15-37(3)16-32-23/h5-6,11,13-16,19,30H,4,7-10,12H2,1-3H3,(H,31,35,36).
What are the key properties of 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 604.66 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).