2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide

C25H27F3N4O — CID 90386643

IUPAC2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESC/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)N[C@H]4C[C@@H]4C)c(C)c3)n2c1
InChIInChI=1S/C25H27F3N4O/c1-4-5-17-12-21(29-9-8-25(26,27)28)23-30-13-22(32(23)14-17)18-6-7-19(15(2)10-18)24(33)31-20-11-16(20)3/h4-7,10,12-14,16,20,29H,8-9,11H2,1-3H3,(H,31,33)/b5-4+/t16-,20-/m0/s1
InChIKeyLFFFPEVWVIJFON-RELCYYESSA-N
MW456.51 g/mol
LogP5.85
Rot. Bonds7

About 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide

2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 90386643) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID90386643
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESC/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)N[C@H]4C[C@@H]4C)c(C)c3)n2c1
InChIInChI=1S/C25H27F3N4O/c1-4-5-17-12-21(29-9-8-25(26,27)28)23-30-13-22(32(23)14-17)18-6-7-19(15(2)10-18)24(33)31-20-11-16(20)3/h4-7,10,12-14,16,20,29H,8-9,11H2,1-3H3,(H,31,33)/b5-4+/t16-,20-/m0/s1
InChIKeyLFFFPEVWVIJFON-RELCYYESSA-N
XLogP5.85
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 90386643) is 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide is C/C=C/c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)N[C@H]4C[C@@H]4C)c(C)c3)n2c1.
What is the InChIKey of 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is LFFFPEVWVIJFON-RELCYYESSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-4-5-17-12-21(29-9-8-25(26,27)28)23-30-13-22(32(23)14-17)18-6-7-19(15(2)10-18)24(33)31-20-11-16(20)3/h4-7,10,12-14,16,20,29H,8-9,11H2,1-3H3,(H,31,33)/b5-4+/t16-,20-/m0/s1.
What are the key properties of 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S,2S)-2-methylcyclopropyl]-4-[6-[(E)-prop-1-enyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 90386643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).