1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide

C27H33F3N6O5S — CID 150115025

IUPAC1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3cncc(NC4CC(O)C4)c3C(F)(F)F)c2C)nc1
InChIInChI=1S/C27H33F3N6O5S/c1-6-42(39,40)19-8-7-16(32-12-19)11-33-24(38)23-15(2)25(36(35-23)26(3,4)5)41-21-14-31-13-20(22(21)27(28,29)30)34-17-9-18(37)10-17/h7-8,12-14,17-18,34,37H,6,9-11H2,1-5H3,(H,33,38)
InChIKeyDYBFLJCCDKOOKH-UHFFFAOYSA-N
MW610.66 g/mol
LogP4.21
Rot. Bonds9

About 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide (PubChem CID 150115025) has the molecular formula C27H33F3N6O5S and a molecular weight of 610.66 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
PubChem CID150115025
Molecular FormulaC27H33F3N6O5S
Molecular Weight610.66 g/mol
Exact Mass610.22
IUPAC Name1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3cncc(NC4CC(O)C4)c3C(F)(F)F)c2C)nc1
InChIInChI=1S/C27H33F3N6O5S/c1-6-42(39,40)19-8-7-16(32-12-19)11-33-24(38)23-15(2)25(36(35-23)26(3,4)5)41-21-14-31-13-20(22(21)27(28,29)30)34-17-9-18(37)10-17/h7-8,12-14,17-18,34,37H,6,9-11H2,1-5H3,(H,33,38)
InChIKeyDYBFLJCCDKOOKH-UHFFFAOYSA-N
XLogP4.21
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide (CID 150115025) is 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3cncc(NC4CC(O)C4)c3C(F)(F)F)c2C)nc1.
What is the InChIKey of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?
The InChIKey is DYBFLJCCDKOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O5S/c1-6-42(39,40)19-8-7-16(32-12-19)11-33-24(38)23-15(2)25(36(35-23)26(3,4)5)41-21-14-31-13-20(22(21)27(28,29)30)34-17-9-18(37)10-17/h7-8,12-14,17-18,34,37H,6,9-11H2,1-5H3,(H,33,38).
What are the key properties of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide has a molecular weight of 610.66 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 150115025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).