ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate

C28H21F4N5O3 — CID 134442611

IUPACethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccc12
InChIInChI=1S/C28H21F4N5O3/c1-3-40-27(39)24-23-10-9-17(16-7-5-4-6-8-16)25(37(23)15-33-24)34-26(38)19-13-18(22-11-12-36(2)35-22)20(14-21(19)29)28(30,31)32/h4-15H,3H2,1-2H3,(H,34,38)
InChIKeySLSFCVZODQXWPQ-UHFFFAOYSA-N
MW551.50 g/mol
LogP5.99
Rot. Bonds6

About ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate

ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 134442611) has the molecular formula C28H21F4N5O3 and a molecular weight of 551.50 g/mol. Its IUPAC name is ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
PubChem CID134442611
Molecular FormulaC28H21F4N5O3
Molecular Weight551.50 g/mol
Exact Mass551.16
IUPAC Nameethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccc12
InChIInChI=1S/C28H21F4N5O3/c1-3-40-27(39)24-23-10-9-17(16-7-5-4-6-8-16)25(37(23)15-33-24)34-26(38)19-13-18(22-11-12-36(2)35-22)20(14-21(19)29)28(30,31)32/h4-15H,3H2,1-2H3,(H,34,38)
InChIKeySLSFCVZODQXWPQ-UHFFFAOYSA-N
XLogP5.99
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate (CID 134442611) is ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate is CCOC(=O)c1ncn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)ccc12.
What is the InChIKey of ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is SLSFCVZODQXWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O3/c1-3-40-27(39)24-23-10-9-17(16-7-5-4-6-8-16)25(37(23)15-33-24)34-26(38)19-13-18(22-11-12-36(2)35-22)20(14-21(19)29)28(30,31)32/h4-15H,3H2,1-2H3,(H,34,38).
What are the key properties of ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate?
ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 551.50 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylimidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 134442611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).