3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

C30H32ClFN4O2 — CID 66803291

About 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide

3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66803291) has the molecular formula C30H32ClFN4O2 and a molecular weight of 535.06 g/mol. Its IUPAC name is 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
• PubChem CID: 66803291
• Molecular Formula: C30H32ClFN4O2
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.22
• IUPAC Name: 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
• SMILES: O=C(NC1CCN(c2ccncc2)CC1)c1ccc2c(c1)C(CNCCC(=O)c1c(F)cccc1Cl)CC2
• InChI: InChI=1S/C30H32ClFN4O2/c31-26-2-1-3-27(32)29(26)28(37)10-15-34-19-22-7-5-20-4-6-21(18-25(20)22)30(38)35-23-11-16-36(17-12-23)24-8-13-33-14-9-24/h1-4,6,8-9,13-14,18,22-23,34H,5,7,10-12,15-17,19H2,(H,35,38)
• InChIKey: UWUFJUXZOWGKAP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

The IUPAC name of 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide (CID 66803291) is 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide.

What is the SMILES notation for 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

The canonical SMILES for 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is O=C(NC1CCN(c2ccncc2)CC1)c1ccc2c(c1)C(CNCCC(=O)c1c(F)cccc1Cl)CC2.

What is the InChIKey of 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

The InChIKey is UWUFJUXZOWGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O2/c31-26-2-1-3-27(32)29(26)28(37)10-15-34-19-22-7-5-20-4-6-21(18-25(20)22)30(38)35-23-11-16-36(17-12-23)24-8-13-33-14-9-24/h1-4,6,8-9,13-14,18,22-23,34H,5,7,10-12,15-17,19H2,(H,35,38).

What are the key properties of 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide?

3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 535.06 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-(2-chloro-6-fluorophenyl)-3-oxopropyl]amino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66803291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).