[4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid

C27H27F3N4O3 — CID 66719132

IUPAC[4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid
SMILESCC(C)(C)C(CCNC(=O)O)n1ncc2cc(-n3ccc(-c4ccc(C(F)(F)F)cc4)cc3=O)ccc21
InChIInChI=1S/C27H27F3N4O3/c1-26(2,3)23(10-12-31-25(36)37)34-22-9-8-21(14-19(22)16-32-34)33-13-11-18(15-24(33)35)17-4-6-20(7-5-17)27(28,29)30/h4-9,11,13-16,23,31H,10,12H2,1-3H3,(H,36,37)
InChIKeySANOTXIUAHQTEU-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.12
Rot. Bonds6

About [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid

[4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid (PubChem CID 66719132) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid.

Molecular Properties

Compound Name[4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid
PubChem CID66719132
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name[4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid
SMILESCC(C)(C)C(CCNC(=O)O)n1ncc2cc(-n3ccc(-c4ccc(C(F)(F)F)cc4)cc3=O)ccc21
InChIInChI=1S/C27H27F3N4O3/c1-26(2,3)23(10-12-31-25(36)37)34-22-9-8-21(14-19(22)16-32-34)33-13-11-18(15-24(33)35)17-4-6-20(7-5-17)27(28,29)30/h4-9,11,13-16,23,31H,10,12H2,1-3H3,(H,36,37)
InChIKeySANOTXIUAHQTEU-UHFFFAOYSA-N
XLogP6.12
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid?
The IUPAC name of [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid (CID 66719132) is [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid.
What is the SMILES notation for [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid?
The canonical SMILES for [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid is CC(C)(C)C(CCNC(=O)O)n1ncc2cc(-n3ccc(-c4ccc(C(F)(F)F)cc4)cc3=O)ccc21.
What is the InChIKey of [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid?
The InChIKey is SANOTXIUAHQTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-26(2,3)23(10-12-31-25(36)37)34-22-9-8-21(14-19(22)16-32-34)33-13-11-18(15-24(33)35)17-4-6-20(7-5-17)27(28,29)30/h4-9,11,13-16,23,31H,10,12H2,1-3H3,(H,36,37).
What are the key properties of [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid?
[4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid has a molecular weight of 512.53 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-3-[5-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]indazol-1-yl]pentyl]carbamic acid is sourced from PubChem (CID 66719132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).