1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea

C30H36F3N5O3 — CID 163278918

IUPAC1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
SMILESC=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)N[C@H](CC=C)CCC(F)(F)F)ncc2OC)cc2cccnc12
InChIInChI=1S/C30H36F3N5O3/c1-6-9-16-41-28-27-21(12-10-15-34-27)17-25(37-28)23-18-24(35-19-26(23)40-5)20(4)38(8-3)29(39)36-22(11-7-2)13-14-30(31,32)33/h6-7,10,12,15,17-20,22H,1-2,8-9,11,13-14,16H2,3-5H3,(H,36,39)/t20-,22-/m1/s1
InChIKeyDPUBKTDVWQIBPJ-IFMALSPDSA-N
MW571.64 g/mol
LogP7.03
Rot. Bonds14

About 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea

1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea (PubChem CID 163278918) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
PubChem CID163278918
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea
SMILESC=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)N[C@H](CC=C)CCC(F)(F)F)ncc2OC)cc2cccnc12
InChIInChI=1S/C30H36F3N5O3/c1-6-9-16-41-28-27-21(12-10-15-34-27)17-25(37-28)23-18-24(35-19-26(23)40-5)20(4)38(8-3)29(39)36-22(11-7-2)13-14-30(31,32)33/h6-7,10,12,15,17-20,22H,1-2,8-9,11,13-14,16H2,3-5H3,(H,36,39)/t20-,22-/m1/s1
InChIKeyDPUBKTDVWQIBPJ-IFMALSPDSA-N
XLogP7.03
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea with MolForge

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Related Compounds

1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea
CID 163278715
1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
CID 174220605
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea
CID 167117094
tert-butyl N-[(1R)-1-[4-(4-but-3-enoxy-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate
CID 163278934
N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide
CID 163278614
1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[1-[4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220063
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea
CID 164536318
1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220546
1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220682
1-[(1S)-1-[4-(5-amino-6-methoxypyrazin-2-yl)-5-methoxy-2-pyridinyl]-2,2,2-trifluoroethyl]-1-ethyl-3-[(E)-6,6,6-trifluorohex-4-en-3-yl]urea
CID 164536494
1-ethyl-1-[1-[4-methoxy-3-(8-methylimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220535
3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 167117057

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
The IUPAC name of 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea (CID 163278918) is 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea.
What is the SMILES notation for 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
The canonical SMILES for 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea is C=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)N[C@H](CC=C)CCC(F)(F)F)ncc2OC)cc2cccnc12.
What is the InChIKey of 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
The InChIKey is DPUBKTDVWQIBPJ-IFMALSPDSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-6-9-16-41-28-27-21(12-10-15-34-27)17-25(37-28)23-18-24(35-19-26(23)40-5)20(4)38(8-3)29(39)36-22(11-7-2)13-14-30(31,32)33/h6-7,10,12,15,17-20,22H,1-2,8-9,11,13-14,16H2,3-5H3,(H,36,39)/t20-,22-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea?
1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea has a molecular weight of 571.64 g/mol, XLogP of 7.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(8-but-3-enoxy-1,7-naphthyridin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethyl-3-[(4S)-7,7,7-trifluorohept-1-en-4-yl]urea is sourced from PubChem (CID 163278918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).