2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide

C39H43F3N6O4 — CID 171524887

About 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 171524887) has the molecular formula C39H43F3N6O4 and a molecular weight of 716.81 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 171524887
• Molecular Formula: C39H43F3N6O4
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.33
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
• SMILES: Nc1ncc(-c2ccc(F)nc2)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CC(F)(F)C3N2CCN(C[C@H](O)CO)CC2)cc1
• InChI: InChI=1S/C39H43F3N6O4/c40-35-11-9-27(19-44-35)29-17-32(37(43)45-20-29)38(51)46-33-2-1-3-34(33)52-23-24-4-6-25(7-5-24)26-8-10-31-28(16-26)18-39(41,42)36(31)48-14-12-47(13-15-48)21-30(50)22-49/h4-11,16-17,19-20,30,33-34,36,49-50H,1-3,12-15,18,21-23H2,(H2,43,45)(H,46,51)/t30-,33-,34-,36?/m0/s1
• InChIKey: NRWBMIIQODAHGN-CIECHSPMSA-N
• XLogP: 4.60
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 171524887) is 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide is Nc1ncc(-c2ccc(F)nc2)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CC(F)(F)C3N2CCN(C[C@H](O)CO)CC2)cc1.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The InChIKey is NRWBMIIQODAHGN-CIECHSPMSA-N. The full InChI is InChI=1S/C39H43F3N6O4/c40-35-11-9-27(19-44-35)29-17-32(37(43)45-20-29)38(51)46-33-2-1-3-34(33)52-23-24-4-6-25(7-5-24)26-8-10-31-28(16-26)18-39(41,42)36(31)48-14-12-47(13-15-48)21-30(50)22-49/h4-11,16-17,19-20,30,33-34,36,49-50H,1-3,12-15,18,21-23H2,(H2,43,45)(H,46,51)/t30-,33-,34-,36?/m0/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 716.81 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[4-[1-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-2,2-difluoro-1,3-dihydroinden-5-yl]phenyl]methoxy]cyclopentyl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 171524887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).