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

C37H41FN6O4 — CID 171525107

IUPAC2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc(F)nc2)cc1C(=O)N[C@H]1COC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC3N2CCN(CCO)CC2)cc1
InChIInChI=1S/C37H41FN6O4/c38-35-10-7-28(19-40-35)29-18-31(36(39)41-20-29)37(46)42-32-22-47-23-34(32)48-21-24-1-3-25(4-2-24)26-5-8-30-27(17-26)6-9-33(30)44-13-11-43(12-14-44)15-16-45/h1-5,7-8,10,17-20,32-34,45H,6,9,11-16,21-23H2,(H2,39,41)(H,42,46)/t32-,33?,34-/m0/s1
InChIKeyDFKPNNIJDSLYNW-ICUIMKRYSA-N
MW652.77 g/mol
LogP3.84
Rot. Bonds10

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

2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 171525107) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide
PubChem CID171525107
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC Name2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide
SMILESNc1ncc(-c2ccc(F)nc2)cc1C(=O)N[C@H]1COC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC3N2CCN(CCO)CC2)cc1
InChIInChI=1S/C37H41FN6O4/c38-35-10-7-28(19-40-35)29-18-31(36(39)41-20-29)37(46)42-32-22-47-23-34(32)48-21-24-1-3-25(4-2-24)26-5-8-30-27(17-26)6-9-33(30)44-13-11-43(12-14-44)15-16-45/h1-5,7-8,10,17-20,32-34,45H,6,9,11-16,21-23H2,(H2,39,41)(H,42,46)/t32-,33?,34-/m0/s1
InChIKeyDFKPNNIJDSLYNW-ICUIMKRYSA-N
XLogP3.84
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide (CID 171525107) is 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide is Nc1ncc(-c2ccc(F)nc2)cc1C(=O)N[C@H]1COC[C@@H]1OCc1ccc(-c2ccc3c(c2)CCC3N2CCN(CCO)CC2)cc1.
What is the InChIKey of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?
The InChIKey is DFKPNNIJDSLYNW-ICUIMKRYSA-N. The full InChI is InChI=1S/C37H41FN6O4/c38-35-10-7-28(19-40-35)29-18-31(36(39)41-20-29)37(46)42-32-22-47-23-34(32)48-21-24-1-3-25(4-2-24)26-5-8-30-27(17-26)6-9-33(30)44-13-11-43(12-14-44)15-16-45/h1-5,7-8,10,17-20,32-34,45H,6,9,11-16,21-23H2,(H2,39,41)(H,42,46)/t32-,33?,34-/m0/s1.
What are the key properties of 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?
2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 652.77 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(6-fluoro-3-pyridinyl)-N-[(3S,4R)-4-[[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171525107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).