2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C37H43FN6O3 — CID 126644559

IUPAC2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cncc(F)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C37H43FN6O3/c1-25(44-15-13-43(14-16-44)17-18-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-35-4-2-3-34(35)42-37(46)33-20-31(22-41-36(33)39)30-19-32(38)23-40-21-30/h5-12,19-23,25,34-35,45H,2-4,13-18,24H2,1H3,(H2,39,41)(H,42,46)/t25?,34-,35-/m0/s1
InChIKeyMMKIYWMWBRAYOD-RPTYVBAVSA-N
MW638.79 g/mol
LogP5.07
Rot. Bonds11

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

2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644559) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 g/mol. Its IUPAC name is 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644559
Molecular FormulaC37H43FN6O3
Molecular Weight638.79 g/mol
Exact Mass638.34
IUPAC Name2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cncc(F)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C37H43FN6O3/c1-25(44-15-13-43(14-16-44)17-18-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-35-4-2-3-34(35)42-37(46)33-20-31(22-41-36(33)39)30-19-32(38)23-40-21-30/h5-12,19-23,25,34-35,45H,2-4,13-18,24H2,1H3,(H2,39,41)(H,42,46)/t25?,34-,35-/m0/s1
InChIKeyMMKIYWMWBRAYOD-RPTYVBAVSA-N
XLogP5.07
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126644896
MerTK/Axl-IN-1
CID 171524864
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411252
Methyl 2-[4-[[[5-(4-cyclopentylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411358
4-[2-amino-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046385
US10125118, Example 324
CID 126644025
US10125118, Example 452
CID 126644034
US10125118, Example 229
CID 126644040
US10125118, Example 207
CID 126644055
US10125118, Example 445
CID 126644062
US10125118, Example 195
CID 126644093
US10125118, Example 156
CID 126644096

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644559) is 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CC(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cncc(F)c4)cnc3N)cc2)cc1)N1CCN(CCO)CC1.
What is the InChIKey of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is MMKIYWMWBRAYOD-RPTYVBAVSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-25(44-15-13-43(14-16-44)17-18-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-35-4-2-3-34(35)42-37(46)33-20-31(22-41-36(33)39)30-19-32(38)23-40-21-30/h5-12,19-23,25,34-35,45H,2-4,13-18,24H2,1H3,(H2,39,41)(H,42,46)/t25?,34-,35-/m0/s1.
What are the key properties of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 638.79 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).