2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C36H40FN5O2 — CID 126644110

IUPAC2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(F)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C36H40FN5O2/c1-41-17-19-42(20-18-41)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-44-34-4-2-3-33(34)40-36(43)32-21-30(22-39-35(32)38)29-13-15-31(37)16-14-29/h5-16,21-22,33-34H,2-4,17-20,23-24H2,1H3,(H2,38,39)(H,40,43)/t33-,34-/m0/s1
InChIKeyMFPQJVJCKFHWTB-HEVIKAOCSA-N
MW593.75 g/mol
LogP5.75
Rot. Bonds9

About 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644110) has the molecular formula C36H40FN5O2 and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644110
Molecular FormulaC36H40FN5O2
Molecular Weight593.75 g/mol
Exact Mass593.32
IUPAC Name2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(F)cc5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C36H40FN5O2/c1-41-17-19-42(20-18-41)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-44-34-4-2-3-33(34)40-36(43)32-21-30(22-39-35(32)38)29-13-15-31(37)16-14-29/h5-16,21-22,33-34H,2-4,17-20,23-24H2,1H3,(H2,38,39)(H,40,43)/t33-,34-/m0/s1
InChIKeyMFPQJVJCKFHWTB-HEVIKAOCSA-N
XLogP5.75
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
Methyl 2-[4-[[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411051
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411054
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(3-methylbutyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411058
Methyl 2-[4-[[[5-(4-butylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411062
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(2-fluoroethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411068
Methyl 2-[4-[[[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411080
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411092
Methyl 2-[4-[[[5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411093
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411095
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411101

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644110) is 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(F)cc5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is MFPQJVJCKFHWTB-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H40FN5O2/c1-41-17-19-42(20-18-41)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-44-34-4-2-3-33(34)40-36(43)32-21-30(22-39-35(32)38)29-13-15-31(37)16-14-29/h5-16,21-22,33-34H,2-4,17-20,23-24H2,1H3,(H2,38,39)(H,40,43)/t33-,34-/m0/s1.
What are the key properties of 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-fluorophenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).