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

C38H45FN6O3 — CID 126644040

IUPAC2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C38H45FN6O3/c1-38(2,45-18-16-44(17-19-45)20-21-46)31-13-10-28(11-14-31)27-8-6-26(7-9-27)25-48-34-5-3-4-33(34)43-37(47)32-22-30(24-42-36(32)40)29-12-15-35(39)41-23-29/h6-15,22-24,33-34,46H,3-5,16-21,25H2,1-2H3,(H2,40,42)(H,43,47)/t33-,34-/m0/s1
InChIKeyIWDSLHMBUFKPGP-HEVIKAOCSA-N
MW652.82 g/mol
LogP5.24
Rot. Bonds11

About 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644040) has the molecular formula C38H45FN6O3 and a molecular weight of 652.82 g/mol. Its IUPAC name is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644040
Molecular FormulaC38H45FN6O3
Molecular Weight652.82 g/mol
Exact Mass652.35
IUPAC Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C38H45FN6O3/c1-38(2,45-18-16-44(17-19-45)20-21-46)31-13-10-28(11-14-31)27-8-6-26(7-9-27)25-48-34-5-3-4-33(34)43-37(47)32-22-30(24-42-36(32)40)29-12-15-35(39)41-23-29/h6-15,22-24,33-34,46H,3-5,16-21,25H2,1-2H3,(H2,40,42)(H,43,47)/t33-,34-/m0/s1
InChIKeyIWDSLHMBUFKPGP-HEVIKAOCSA-N
XLogP5.24
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644040) is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1.
What is the InChIKey of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is IWDSLHMBUFKPGP-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H45FN6O3/c1-38(2,45-18-16-44(17-19-45)20-21-46)31-13-10-28(11-14-31)27-8-6-26(7-9-27)25-48-34-5-3-4-33(34)43-37(47)32-22-30(24-42-36(32)40)29-12-15-35(39)41-23-29/h6-15,22-24,33-34,46H,3-5,16-21,25H2,1-2H3,(H2,40,42)(H,43,47)/t33-,34-/m0/s1.
What are the key properties of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[2-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 652.82 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).