methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid

C29H25F3N6O3 — CID 129051213

IUPACmethyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid
SMILESCN(CCc1ccn2c(NC(=O)c3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c(-c3ccccc3)nc2c1)C(=O)O
InChIInChI=1S/C29H25F3N6O3/c1-36(28(40)41)13-10-18-11-15-38-24(16-18)33-25(19-6-4-3-5-7-19)26(38)34-27(39)20-8-9-22(29(30,31)32)21(17-20)23-12-14-37(2)35-23/h3-9,11-12,14-17H,10,13H2,1-2H3,(H,34,39)(H,40,41)
InChIKeyXMZLXLPGPUJDCH-UHFFFAOYSA-N
MW562.55 g/mol
LogP5.83
Rot. Bonds7

About methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid

methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid (PubChem CID 129051213) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid
PubChem CID129051213
Molecular FormulaC29H25F3N6O3
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Namemethyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid
SMILESCN(CCc1ccn2c(NC(=O)c3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c(-c3ccccc3)nc2c1)C(=O)O
InChIInChI=1S/C29H25F3N6O3/c1-36(28(40)41)13-10-18-11-15-38-24(16-18)33-25(19-6-4-3-5-7-19)26(38)34-27(39)20-8-9-22(29(30,31)32)21(17-20)23-12-14-37(2)35-23/h3-9,11-12,14-17H,10,13H2,1-2H3,(H,34,39)(H,40,41)
InChIKeyXMZLXLPGPUJDCH-UHFFFAOYSA-N
XLogP5.83
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid?
The IUPAC name of methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid (CID 129051213) is methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid.
What is the SMILES notation for methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid?
The canonical SMILES for methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid is CN(CCc1ccn2c(NC(=O)c3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c(-c3ccccc3)nc2c1)C(=O)O.
What is the InChIKey of methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid?
The InChIKey is XMZLXLPGPUJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-36(28(40)41)13-10-18-11-15-38-24(16-18)33-25(19-6-4-3-5-7-19)26(38)34-27(39)20-8-9-22(29(30,31)32)21(17-20)23-12-14-37(2)35-23/h3-9,11-12,14-17H,10,13H2,1-2H3,(H,34,39)(H,40,41).
What are the key properties of methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid?
methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid has a molecular weight of 562.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid is sourced from PubChem (CID 129051213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).