ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate

C35H41FN4O3 — CID 166720386

IUPACethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C)c(-c3cc4cc(F)cc(C5CCN(C(=O)C6CCCCC6)CC5)c4n3CC3CC3)nn2c1
InChIInChI=1S/C35H41FN4O3/c1-3-43-35(42)26-11-12-30-22(2)32(37-40(30)21-26)31-18-27-17-28(36)19-29(33(27)39(31)20-23-9-10-23)24-13-15-38(16-14-24)34(41)25-7-5-4-6-8-25/h11-12,17-19,21,23-25H,3-10,13-16,20H2,1-2H3
InChIKeyXYFTVKBRKXWDGX-UHFFFAOYSA-N
MW584.74 g/mol
LogP7.28
Rot. Bonds7

About ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate

ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 166720386) has the molecular formula C35H41FN4O3 and a molecular weight of 584.74 g/mol. Its IUPAC name is ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID166720386
Molecular FormulaC35H41FN4O3
Molecular Weight584.74 g/mol
Exact Mass584.32
IUPAC Nameethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C)c(-c3cc4cc(F)cc(C5CCN(C(=O)C6CCCCC6)CC5)c4n3CC3CC3)nn2c1
InChIInChI=1S/C35H41FN4O3/c1-3-43-35(42)26-11-12-30-22(2)32(37-40(30)21-26)31-18-27-17-28(36)19-29(33(27)39(31)20-23-9-10-23)24-13-15-38(16-14-24)34(41)25-7-5-4-6-8-25/h11-12,17-19,21,23-25H,3-10,13-16,20H2,1-2H3
InChIKeyXYFTVKBRKXWDGX-UHFFFAOYSA-N
XLogP7.28
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate (CID 166720386) is ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1ccc2c(C)c(-c3cc4cc(F)cc(C5CCN(C(=O)C6CCCCC6)CC5)c4n3CC3CC3)nn2c1.
What is the InChIKey of ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is XYFTVKBRKXWDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O3/c1-3-43-35(42)26-11-12-30-22(2)32(37-40(30)21-26)31-18-27-17-28(36)19-29(33(27)39(31)20-23-9-10-23)24-13-15-38(16-14-24)34(41)25-7-5-4-6-8-25/h11-12,17-19,21,23-25H,3-10,13-16,20H2,1-2H3.
What are the key properties of ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 584.74 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 166720386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).