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

C37H43FN6O3 — CID 126644290

IUPAC2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESC[C@H](c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C37H43FN6O3/c1-25(44-17-15-43(16-18-44)19-20-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-34-4-2-3-33(34)42-37(46)32-21-31(23-41-36(32)39)30-13-14-35(38)40-22-30/h5-14,21-23,25,33-34,45H,2-4,15-20,24H2,1H3,(H2,39,41)(H,42,46)/t25-,33+,34+/m1/s1
InChIKeyXDXUNSJLUVASFC-OCVOMCNHSA-N
MW638.79 g/mol
LogP5.07
Rot. Bonds11

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

2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644290) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 g/mol. Its IUPAC name is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID126644290
Molecular FormulaC37H43FN6O3
Molecular Weight638.79 g/mol
Exact Mass638.34
IUPAC Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESC[C@H](c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccc(F)nc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C37H43FN6O3/c1-25(44-17-15-43(16-18-44)19-20-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-34-4-2-3-33(34)42-37(46)32-21-31(23-41-36(32)39)30-13-14-35(38)40-22-30/h5-14,21-23,25,33-34,45H,2-4,15-20,24H2,1H3,(H2,39,41)(H,42,46)/t25-,33+,34+/m1/s1
InChIKeyXDXUNSJLUVASFC-OCVOMCNHSA-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

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-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644290) is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]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-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is C[C@H](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-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is XDXUNSJLUVASFC-OCVOMCNHSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-25(44-17-15-43(16-18-44)19-20-45)27-9-11-29(12-10-27)28-7-5-26(6-8-28)24-47-34-4-2-3-33(34)42-37(46)32-21-31(23-41-36(32)39)30-13-14-35(38)40-22-30/h5-14,21-23,25,33-34,45H,2-4,15-20,24H2,1H3,(H2,39,41)(H,42,46)/t25-,33+,34+/m1/s1.
What are the key properties of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-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-(6-fluoro-3-pyridinyl)-N-[(1S,2S)-2-[[4-[4-[(1R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).