2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C37H43FN6O2 — CID 126644420

IUPAC2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(F)nc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C37H43FN6O2/c1-37(2,44-19-17-43(3)18-20-44)30-14-11-27(12-15-30)26-9-7-25(8-10-26)24-46-33-6-4-5-32(33)42-36(45)31-21-29(23-41-35(31)39)28-13-16-34(38)40-22-28/h7-16,21-23,32-33H,4-6,17-20,24H2,1-3H3,(H2,39,41)(H,42,45)/t32-,33-/m0/s1
InChIKeyJQDSRUNFNRUWEN-LQJZCPKCSA-N
MW622.79 g/mol
LogP5.88
Rot. Bonds9

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

2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644420) has the molecular formula C37H43FN6O2 and a molecular weight of 622.79 g/mol. Its IUPAC name is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644420
Molecular FormulaC37H43FN6O2
Molecular Weight622.79 g/mol
Exact Mass622.34
IUPAC Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(F)nc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C37H43FN6O2/c1-37(2,44-19-17-43(3)18-20-44)30-14-11-27(12-15-30)26-9-7-25(8-10-26)24-46-33-6-4-5-32(33)42-36(45)31-21-29(23-41-35(31)39)28-13-16-34(38)40-22-28/h7-16,21-23,32-33H,4-6,17-20,24H2,1-3H3,(H2,39,41)(H,42,45)/t32-,33-/m0/s1
InChIKeyJQDSRUNFNRUWEN-LQJZCPKCSA-N
XLogP5.88
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide with MolForge

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Related Compounds

CID 126644896
CID 126644896
CID 11620871
CID 11620871
CID 16047262
CID 16047262
CID 53312237
CID 53312237
CID 171524864
CID 171524864
CID 44411051
CID 44411051
CID 44411054
CID 44411054
CID 44411058
CID 44411058
CID 44411062
CID 44411062
CID 44411068
CID 44411068
CID 44411080
CID 44411080
CID 44411092
CID 44411092

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644420) is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(F)nc5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is JQDSRUNFNRUWEN-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H43FN6O2/c1-37(2,44-19-17-43(3)18-20-44)30-14-11-27(12-15-30)26-9-7-25(8-10-26)24-46-33-6-4-5-32(33)42-36(45)31-21-29(23-41-35(31)39)28-13-16-34(38)40-22-28/h7-16,21-23,32-33H,4-6,17-20,24H2,1-3H3,(H2,39,41)(H,42,45)/t32-,33-/m0/s1.
What are the key properties of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 622.79 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-(4-methylpiperazin-1-yl)propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).