1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C25H22F3N7OS — CID 147854243

IUPAC1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCc1ccc(-c2cnc3c(-n4nnnc4C(C)C)cc(C(=O)CCc4ccc(C(F)(F)F)nc4)cn23)s1
InChIInChI=1S/C25H22F3N7OS/c1-14(2)23-31-32-33-35(23)18-10-17(13-34-19(12-30-24(18)34)21-8-4-15(3)37-21)20(36)7-5-16-6-9-22(29-11-16)25(26,27)28/h4,6,8-14H,5,7H2,1-3H3
InChIKeyHVKPUVJZQIVLBK-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.70
Rot. Bonds7

About 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 147854243) has the molecular formula C25H22F3N7OS and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID147854243
Molecular FormulaC25H22F3N7OS
Molecular Weight525.56 g/mol
Exact Mass525.16
IUPAC Name1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCc1ccc(-c2cnc3c(-n4nnnc4C(C)C)cc(C(=O)CCc4ccc(C(F)(F)F)nc4)cn23)s1
InChIInChI=1S/C25H22F3N7OS/c1-14(2)23-31-32-33-35(23)18-10-17(13-34-19(12-30-24(18)34)21-8-4-15(3)37-21)20(36)7-5-16-6-9-22(29-11-16)25(26,27)28/h4,6,8-14H,5,7H2,1-3H3
InChIKeyHVKPUVJZQIVLBK-UHFFFAOYSA-N
XLogP5.70
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 147854243) is 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is Cc1ccc(-c2cnc3c(-n4nnnc4C(C)C)cc(C(=O)CCc4ccc(C(F)(F)F)nc4)cn23)s1.
What is the InChIKey of 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is HVKPUVJZQIVLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7OS/c1-14(2)23-31-32-33-35(23)18-10-17(13-34-19(12-30-24(18)34)21-8-4-15(3)37-21)20(36)7-5-16-6-9-22(29-11-16)25(26,27)28/h4,6,8-14H,5,7H2,1-3H3.
What are the key properties of 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 525.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylthiophen-2-yl)-8-(5-propan-2-yltetrazol-1-yl)imidazo[1,2-a]pyridin-6-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 147854243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).