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

C36H41FN6O2 — CID 126644440

IUPAC2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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(C)CC1
InChIInChI=1S/C36H41FN6O2/c1-24(43-16-14-42(2)15-17-43)26-10-12-28(13-11-26)27-8-6-25(7-9-27)23-45-34-5-3-4-33(34)41-36(44)32-19-30(21-40-35(32)38)29-18-31(37)22-39-20-29/h6-13,18-22,24,33-34H,3-5,14-17,23H2,1-2H3,(H2,38,40)(H,41,44)/t24?,33-,34-/m0/s1
InChIKeyKFHVKMTXOMYSNP-VETBSUROSA-N
MW608.76 g/mol
LogP5.71
Rot. Bonds9

About 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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-methylpiperazin-1-yl)ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644440) has the molecular formula C36H41FN6O2 and a molecular weight of 608.76 g/mol. Its IUPAC name is 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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-methylpiperazin-1-yl)ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644440
Molecular FormulaC36H41FN6O2
Molecular Weight608.76 g/mol
Exact Mass608.33
IUPAC Name2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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(C)CC1
InChIInChI=1S/C36H41FN6O2/c1-24(43-16-14-42(2)15-17-43)26-10-12-28(13-11-26)27-8-6-25(7-9-27)23-45-34-5-3-4-33(34)41-36(44)32-19-30(21-40-35(32)38)29-18-31(37)22-39-20-29/h6-13,18-22,24,33-34H,3-5,14-17,23H2,1-2H3,(H2,38,40)(H,41,44)/t24?,33-,34-/m0/s1
InChIKeyKFHVKMTXOMYSNP-VETBSUROSA-N
XLogP5.71
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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-methylpiperazin-1-yl)ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644440) is 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(C)CC1.
What is the InChIKey of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is KFHVKMTXOMYSNP-VETBSUROSA-N. The full InChI is InChI=1S/C36H41FN6O2/c1-24(43-16-14-42(2)15-17-43)26-10-12-28(13-11-26)27-8-6-25(7-9-27)23-45-34-5-3-4-33(34)41-36(44)32-19-30(21-40-35(32)38)29-18-31(37)22-39-20-29/h6-13,18-22,24,33-34H,3-5,14-17,23H2,1-2H3,(H2,38,40)(H,41,44)/t24?,33-,34-/m0/s1.
What are the key properties of 2-amino-5-(5-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[1-(4-methylpiperazin-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-methylpiperazin-1-yl)ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 608.76 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylpiperazin-1-yl)ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).