N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide

C37H39ClFN5O5 — CID 69403327

IUPACN-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide
SMILESCC(O)CN1CCC(Oc2ccccc2N(C(=O)c2ccc(N3CCOCC3)cc2)c2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C37H39ClFN5O5/c1-25(45)24-42-16-14-30(15-17-42)49-34-5-3-2-4-33(34)44(37(47)26-6-10-29(11-7-26)43-18-20-48-21-19-43)32-12-9-28(39)22-31(32)36(46)41-35-13-8-27(38)23-40-35/h2-13,22-23,25,30,45H,14-21,24H2,1H3,(H,40,41,46)
InChIKeyDKZXILXAUMHPFR-UHFFFAOYSA-N
MW688.20 g/mol
LogP6.17
Rot. Bonds10

About N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide

N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide (PubChem CID 69403327) has the molecular formula C37H39ClFN5O5 and a molecular weight of 688.20 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide
PubChem CID69403327
Molecular FormulaC37H39ClFN5O5
Molecular Weight688.20 g/mol
Exact Mass687.26
IUPAC NameN-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide
SMILESCC(O)CN1CCC(Oc2ccccc2N(C(=O)c2ccc(N3CCOCC3)cc2)c2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C37H39ClFN5O5/c1-25(45)24-42-16-14-30(15-17-42)49-34-5-3-2-4-33(34)44(37(47)26-6-10-29(11-7-26)43-18-20-48-21-19-43)32-12-9-28(39)22-31(32)36(46)41-35-13-8-27(38)23-40-35/h2-13,22-23,25,30,45H,14-21,24H2,1H3,(H,40,41,46)
InChIKeyDKZXILXAUMHPFR-UHFFFAOYSA-N
XLogP6.17
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.20
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide (CID 69403327) is N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide is CC(O)CN1CCC(Oc2ccccc2N(C(=O)c2ccc(N3CCOCC3)cc2)c2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide?
The InChIKey is DKZXILXAUMHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN5O5/c1-25(45)24-42-16-14-30(15-17-42)49-34-5-3-2-4-33(34)44(37(47)26-6-10-29(11-7-26)43-18-20-48-21-19-43)32-12-9-28(39)22-31(32)36(46)41-35-13-8-27(38)23-40-35/h2-13,22-23,25,30,45H,14-21,24H2,1H3,(H,40,41,46).
What are the key properties of N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide?
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide has a molecular weight of 688.20 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-fluoro-2-[2-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-N-(4-morpholin-4-ylbenzoyl)anilino]benzamide is sourced from PubChem (CID 69403327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).