N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide

C28H28F2N4O5 — CID 169045756

IUPACN-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide
SMILESCCOc1ccncc1C(=O)Nc1cc(F)c(Oc2ccnc3cc(OCCCNC)c(CO)cc23)c(F)c1
InChIInChI=1S/C28H28F2N4O5/c1-3-37-24-5-8-32-15-20(24)28(36)34-18-12-21(29)27(22(30)13-18)39-25-6-9-33-23-14-26(38-10-4-7-31-2)17(16-35)11-19(23)25/h5-6,8-9,11-15,31,35H,3-4,7,10,16H2,1-2H3,(H,34,36)
InChIKeyLNQIAZIBLNDTPQ-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.83
Rot. Bonds12

About N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide

N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide (PubChem CID 169045756) has the molecular formula C28H28F2N4O5 and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide
PubChem CID169045756
Molecular FormulaC28H28F2N4O5
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC NameN-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide
SMILESCCOc1ccncc1C(=O)Nc1cc(F)c(Oc2ccnc3cc(OCCCNC)c(CO)cc23)c(F)c1
InChIInChI=1S/C28H28F2N4O5/c1-3-37-24-5-8-32-15-20(24)28(36)34-18-12-21(29)27(22(30)13-18)39-25-6-9-33-23-14-26(38-10-4-7-31-2)17(16-35)11-19(23)25/h5-6,8-9,11-15,31,35H,3-4,7,10,16H2,1-2H3,(H,34,36)
InChIKeyLNQIAZIBLNDTPQ-UHFFFAOYSA-N
XLogP4.83
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-difluoro-4-[[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]amino]phenyl]-4-methoxypyridine-3-carboxamide
CID 169045753
4-cyclobutyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842787
4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide
CID 170005576
N-[4-(6-amino-7-fluoroquinolin-4-yl)oxy-3,5-difluorophenyl]-4-methoxypyridine-3-carboxamide
CID 176567513
4-cyclopropyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]-6-methylpyridine-3-carboxamide
CID 168842767
4-cyclopropyloxy-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3,5-difluorophenyl]pyridine-3-carboxamide
CID 168842883
N-[3,5-difluoro-4-[7-(2-hydroxy-2-methylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-4-methoxypyridine-3-carboxamide
CID 168842960
N-[4-(7-ethoxyquinolin-4-yl)oxy-3-fluoro-5-iodophenyl]-4-methoxypyridine-3-carboxamide
CID 170006587
2-cyclopropyloxy-N-[3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842926
4-chloro-N-[3,5-difluoro-4-[[7-(2-hydroxyethoxy)-6-methoxy-1,5-naphthyridin-4-yl]oxy]phenyl]pyridine-3-carboxamide
CID 168842891
4-cyclopropyloxy-N-[3,5-difluoro-4-[7-[(2S)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842830
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-fluoropyridine-4-carboxamide
CID 64950704

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide?
The IUPAC name of N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide (CID 169045756) is N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide?
The canonical SMILES for N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide is CCOc1ccncc1C(=O)Nc1cc(F)c(Oc2ccnc3cc(OCCCNC)c(CO)cc23)c(F)c1.
What is the InChIKey of N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide?
The InChIKey is LNQIAZIBLNDTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-3-37-24-5-8-32-15-20(24)28(36)34-18-12-21(29)27(22(30)13-18)39-25-6-9-33-23-14-26(38-10-4-7-31-2)17(16-35)11-19(23)25/h5-6,8-9,11-15,31,35H,3-4,7,10,16H2,1-2H3,(H,34,36).
What are the key properties of N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide?
N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[6-(hydroxymethyl)-7-[3-(methylamino)propoxy]quinolin-4-yl]oxyphenyl]-4-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 169045756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).