methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate

C25H29F3N6O4 — CID 164822089

IUPACmethyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc3nc(CCC(C)(C)O)cn3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H29F3N6O4/c1-24(2,37)8-7-16-14-34-15-18(31-22(35)17-5-4-6-20(30-17)25(26,27)28)19(13-21(34)29-16)32-9-11-33(12-10-32)23(36)38-3/h4-6,13-15,37H,7-12H2,1-3H3,(H,31,35)
InChIKeyBIBHPNVTSFMRGC-UHFFFAOYSA-N
MW534.54 g/mol
LogP3.59
Rot. Bonds6

About methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate

methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 164822089) has the molecular formula C25H29F3N6O4 and a molecular weight of 534.54 g/mol. Its IUPAC name is methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID164822089
Molecular FormulaC25H29F3N6O4
Molecular Weight534.54 g/mol
Exact Mass534.22
IUPAC Namemethyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc3nc(CCC(C)(C)O)cn3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H29F3N6O4/c1-24(2,37)8-7-16-14-34-15-18(31-22(35)17-5-4-6-20(30-17)25(26,27)28)19(13-21(34)29-16)32-9-11-33(12-10-32)23(36)38-3/h4-6,13-15,37H,7-12H2,1-3H3,(H,31,35)
InChIKeyBIBHPNVTSFMRGC-UHFFFAOYSA-N
XLogP3.59
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate (CID 164822089) is methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc3nc(CCC(C)(C)O)cn3cc2NC(=O)c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is BIBHPNVTSFMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O4/c1-24(2,37)8-7-16-14-34-15-18(31-22(35)17-5-4-6-20(30-17)25(26,27)28)19(13-21(34)29-16)32-9-11-33(12-10-32)23(36)38-3/h4-6,13-15,37H,7-12H2,1-3H3,(H,31,35).
What are the key properties of methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate?
methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164822089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).