1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide

C25H28F3N5O6S — CID 151119845

IUPAC1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)nn(C(C)(C)C)c1Oc1cncc(OC2COC2)c1C(F)(F)F
InChIInChI=1S/C25H28F3N5O6S/c1-14-21(22(34)31-8-15-6-7-17(9-30-15)40(5,35)36)32-33(24(2,3)4)23(14)39-19-11-29-10-18(20(19)25(26,27)28)38-16-12-37-13-16/h6-7,9-11,16H,8,12-13H2,1-5H3,(H,31,34)
InChIKeyMRYJTCQKCFICBI-UHFFFAOYSA-N
MW583.59 g/mol
LogP3.66
Rot. Bonds8

About 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide

1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide (PubChem CID 151119845) has the molecular formula C25H28F3N5O6S and a molecular weight of 583.59 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
PubChem CID151119845
Molecular FormulaC25H28F3N5O6S
Molecular Weight583.59 g/mol
Exact Mass583.17
IUPAC Name1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)nn(C(C)(C)C)c1Oc1cncc(OC2COC2)c1C(F)(F)F
InChIInChI=1S/C25H28F3N5O6S/c1-14-21(22(34)31-8-15-6-7-17(9-30-15)40(5,35)36)32-33(24(2,3)4)23(14)39-19-11-29-10-18(20(19)25(26,27)28)38-16-12-37-13-16/h6-7,9-11,16H,8,12-13H2,1-5H3,(H,31,34)
InChIKeyMRYJTCQKCFICBI-UHFFFAOYSA-N
XLogP3.66
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide (CID 151119845) is 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(S(C)(=O)=O)cn2)nn(C(C)(C)C)c1Oc1cncc(OC2COC2)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?
The InChIKey is MRYJTCQKCFICBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O6S/c1-14-21(22(34)31-8-15-6-7-17(9-30-15)40(5,35)36)32-33(24(2,3)4)23(14)39-19-11-29-10-18(20(19)25(26,27)28)38-16-12-37-13-16/h6-7,9-11,16H,8,12-13H2,1-5H3,(H,31,34).
What are the key properties of 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?
1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide has a molecular weight of 583.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide is sourced from PubChem (CID 151119845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).