methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate

C25H22F3N5O4 — CID 118664050

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H22F3N5O4/c1-24(2,3)37-23(35)32-20-12-16(10-17(30-20)22(34)36-4)14-8-9-15-13-29-33(18(15)11-14)21-7-5-6-19(31-21)25(26,27)28/h5-13H,1-4H3,(H,30,32,35)
InChIKeyKCHFNUUMMLTAOP-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.63
Rot. Bonds4

About methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate (PubChem CID 118664050) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
PubChem CID118664050
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H22F3N5O4/c1-24(2,3)37-23(35)32-20-12-16(10-17(30-20)22(34)36-4)14-8-9-15-13-29-33(18(15)11-14)21-7-5-6-19(31-21)25(26,27)28/h5-13H,1-4H3,(H,30,32,35)
InChIKeyKCHFNUUMMLTAOP-UHFFFAOYSA-N
XLogP5.63
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate (CID 118664050) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
The InChIKey is KCHFNUUMMLTAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-24(2,3)37-23(35)32-20-12-16(10-17(30-20)22(34)36-4)14-8-9-15-13-29-33(18(15)11-14)21-7-5-6-19(31-21)25(26,27)28/h5-13H,1-4H3,(H,30,32,35).
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate has a molecular weight of 513.48 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 118664050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).