2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C35H39FN6O2 — CID 126674683

IUPAC2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCC(c1ccc(-c2ccc(COC3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCNCC1
InChIInChI=1S/C35H39FN6O2/c1-23(42-17-15-38-16-18-42)25-9-11-27(12-10-25)26-7-5-24(6-8-26)22-44-32-4-2-3-31(32)41-35(43)30-19-29(21-40-34(30)37)28-13-14-33(36)39-20-28/h5-14,19-21,23,31-32,38H,2-4,15-18,22H2,1H3,(H2,37,40)(H,41,43)/t23?,31-,32?/m0/s1
InChIKeyNITOIEUOWTWHJL-TUBIXNBCSA-N
MW594.74 g/mol
LogP5.37
Rot. Bonds9

About 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126674683) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126674683
Molecular FormulaC35H39FN6O2
Molecular Weight594.74 g/mol
Exact Mass594.31
IUPAC Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCC(c1ccc(-c2ccc(COC3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCNCC1
InChIInChI=1S/C35H39FN6O2/c1-23(42-17-15-38-16-18-42)25-9-11-27(12-10-25)26-7-5-24(6-8-26)22-44-32-4-2-3-31(32)41-35(43)30-19-29(21-40-34(30)37)28-13-14-33(36)39-20-28/h5-14,19-21,23,31-32,38H,2-4,15-18,22H2,1H3,(H2,37,40)(H,41,43)/t23?,31-,32?/m0/s1
InChIKeyNITOIEUOWTWHJL-TUBIXNBCSA-N
XLogP5.37
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126674683) is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CC(c1ccc(-c2ccc(COC3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCNCC1.
What is the InChIKey of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is NITOIEUOWTWHJL-TUBIXNBCSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-23(42-17-15-38-16-18-42)25-9-11-27(12-10-25)26-7-5-24(6-8-26)22-44-32-4-2-3-31(32)41-35(43)30-19-29(21-40-34(30)37)28-13-14-33(36)39-20-28/h5-14,19-21,23,31-32,38H,2-4,15-18,22H2,1H3,(H2,37,40)(H,41,43)/t23?,31-,32?/m0/s1.
What are the key properties of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 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)-2-[[4-[4-(1-piperazin-1-ylethyl)phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126674683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).