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

C33H37FN4O3 — CID 166720545

IUPAC2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid
SMILESCc1c(-c2cc3cc(F)cc(C4CCN(C(=O)C5CCCCC5)CC4)c3n2CC2CC2)nn2cc(C(=O)O)ccc12
InChIInChI=1S/C33H37FN4O3/c1-20-28-10-9-24(33(40)41)19-38(28)35-30(20)29-16-25-15-26(34)17-27(31(25)37(29)18-21-7-8-21)22-11-13-36(14-12-22)32(39)23-5-3-2-4-6-23/h9-10,15-17,19,21-23H,2-8,11-14,18H2,1H3,(H,40,41)
InChIKeyQCRUSAMPZNARIH-UHFFFAOYSA-N
MW556.68 g/mol
LogP6.80
Rot. Bonds6

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

2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid (PubChem CID 166720545) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid
PubChem CID166720545
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Name2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid
SMILESCc1c(-c2cc3cc(F)cc(C4CCN(C(=O)C5CCCCC5)CC4)c3n2CC2CC2)nn2cc(C(=O)O)ccc12
InChIInChI=1S/C33H37FN4O3/c1-20-28-10-9-24(33(40)41)19-38(28)35-30(20)29-16-25-15-26(34)17-27(31(25)37(29)18-21-7-8-21)22-11-13-36(14-12-22)32(39)23-5-3-2-4-6-23/h9-10,15-17,19,21-23H,2-8,11-14,18H2,1H3,(H,40,41)
InChIKeyQCRUSAMPZNARIH-UHFFFAOYSA-N
XLogP6.80
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid?
The IUPAC name of 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid (CID 166720545) is 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid is Cc1c(-c2cc3cc(F)cc(C4CCN(C(=O)C5CCCCC5)CC4)c3n2CC2CC2)nn2cc(C(=O)O)ccc12.
What is the InChIKey of 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid?
The InChIKey is QCRUSAMPZNARIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-20-28-10-9-24(33(40)41)19-38(28)35-30(20)29-16-25-15-26(34)17-27(31(25)37(29)18-21-7-8-21)22-11-13-36(14-12-22)32(39)23-5-3-2-4-6-23/h9-10,15-17,19,21-23H,2-8,11-14,18H2,1H3,(H,40,41).
What are the key properties of 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid?
2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid has a molecular weight of 556.68 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 166720545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).