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

C27H33F3N10O2S — CID 155765438

IUPAC4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C)ncc3C(F)(F)F)cn2)c(C)n1
InChIInChI=1S/C27H33F3N10O2S/c1-5-31-11-20-6-7-23(18(3)35-20)40-14-19(10-34-40)25-21(27(28,29)30)12-32-26(37-25)36-22-8-9-39(13-17(22)2)43(41,42)24-15-38(4)16-33-24/h6-7,10,12,14-17,22,31H,5,8-9,11,13H2,1-4H3,(H,32,36,37)/t17-,22+/m1/s1
InChIKeyBQCRDJAHRNWREJ-VGSWGCGISA-N
MW618.69 g/mol
LogP3.41
Rot. Bonds9

About 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155765438) has the molecular formula C27H33F3N10O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155765438
Molecular FormulaC27H33F3N10O2S
Molecular Weight618.69 g/mol
Exact Mass618.25
IUPAC Name4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C)ncc3C(F)(F)F)cn2)c(C)n1
InChIInChI=1S/C27H33F3N10O2S/c1-5-31-11-20-6-7-23(18(3)35-20)40-14-19(10-34-40)25-21(27(28,29)30)12-32-26(37-25)36-22-8-9-39(13-17(22)2)43(41,42)24-15-38(4)16-33-24/h6-7,10,12,14-17,22,31H,5,8-9,11,13H2,1-4H3,(H,32,36,37)/t17-,22+/m1/s1
InChIKeyBQCRDJAHRNWREJ-VGSWGCGISA-N
XLogP3.41
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-[(3R,4S)-3-methyl-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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155765438) is 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-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-[(3R,4S)-3-methyl-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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C)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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BQCRDJAHRNWREJ-VGSWGCGISA-N. The full InChI is InChI=1S/C27H33F3N10O2S/c1-5-31-11-20-6-7-23(18(3)35-20)40-14-19(10-34-40)25-21(27(28,29)30)12-32-26(37-25)36-22-8-9-39(13-17(22)2)43(41,42)24-15-38(4)16-33-24/h6-7,10,12,14-17,22,31H,5,8-9,11,13H2,1-4H3,(H,32,36,37)/t17-,22+/m1/s1.
What are the key properties of 4-[1-[6-(ethylaminomethyl)-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 618.69 g/mol, XLogP of 3.41, 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-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155765438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).