2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid

C25H22F3N5O4 — CID 16660636

IUPAC2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccc(OC)nc1
InChIInChI=1S/C25H22F3N5O4/c1-4-18-21(15-7-10-20(36-3)30-13-15)23(33(32-18)22-14(2)6-5-11-29-22)31-19-9-8-16(37-25(26,27)28)12-17(19)24(34)35/h5-13,31H,4H2,1-3H3,(H,34,35)
InChIKeyHHBLWXUJVRXUOC-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.55
Rot. Bonds8

About 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid

2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 16660636) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID16660636
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Name2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccc(OC)nc1
InChIInChI=1S/C25H22F3N5O4/c1-4-18-21(15-7-10-20(36-3)30-13-15)23(33(32-18)22-14(2)6-5-11-29-22)31-19-9-8-16(37-25(26,27)28)12-17(19)24(34)35/h5-13,31H,4H2,1-3H3,(H,34,35)
InChIKeyHHBLWXUJVRXUOC-UHFFFAOYSA-N
XLogP5.55
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid (CID 16660636) is 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is CCc1nn(-c2ncccc2C)c(Nc2ccc(OC(F)(F)F)cc2C(=O)O)c1-c1ccc(OC)nc1.
What is the InChIKey of 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is HHBLWXUJVRXUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-4-18-21(15-7-10-20(36-3)30-13-15)23(33(32-18)22-14(2)6-5-11-29-22)31-19-9-8-16(37-25(26,27)28)12-17(19)24(34)35/h5-13,31H,4H2,1-3H3,(H,34,35).
What are the key properties of 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 513.48 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-4-(6-methoxy-3-pyridinyl)-1-(3-methyl-2-pyridinyl)pyrazol-5-yl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 16660636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).