4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide

C25H25F3N4O2 — CID 66555814

IUPAC4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)ccc1C(=O)NC1(C)CC1
InChIInChI=1S/C25H25F3N4O2/c1-16-12-18(5-6-19(16)23(34)31-24(2)7-8-24)21-14-30-22-20(29-10-9-25(26,27)28)13-17(4-3-11-33)15-32(21)22/h5-6,12-15,29,33H,7-11H2,1-2H3,(H,31,34)
InChIKeyANKHBOTWPHAIAU-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.30
Rot. Bonds6

About 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide

4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide (PubChem CID 66555814) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

Compound Name4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide
PubChem CID66555814
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)ccc1C(=O)NC1(C)CC1
InChIInChI=1S/C25H25F3N4O2/c1-16-12-18(5-6-19(16)23(34)31-24(2)7-8-24)21-14-30-22-20(29-10-9-25(26,27)28)13-17(4-3-11-33)15-32(21)22/h5-6,12-15,29,33H,7-11H2,1-2H3,(H,31,34)
InChIKeyANKHBOTWPHAIAU-UHFFFAOYSA-N
XLogP4.30
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
The IUPAC name of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide (CID 66555814) is 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide.
What is the SMILES notation for 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
The canonical SMILES for 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C#CCO)cn23)ccc1C(=O)NC1(C)CC1.
What is the InChIKey of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
The InChIKey is ANKHBOTWPHAIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-16-12-18(5-6-19(16)23(34)31-24(2)7-8-24)21-14-30-22-20(29-10-9-25(26,27)28)13-17(4-3-11-33)15-32(21)22/h5-6,12-15,29,33H,7-11H2,1-2H3,(H,31,34).
What are the key properties of 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide has a molecular weight of 470.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-hydroxyprop-1-ynyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 66555814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).