1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

C35H36Cl2F4N8O2 — CID 147155054

IUPAC1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCC(c1ccc(F)c(NC(=O)NCCC3=NC4=C(CCCN4)CC3)c1C(F)(F)F)C2)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C35H36Cl2F4N8O2/c36-22-5-9-26(37)28(17-22)48-33(50)43-14-11-24-7-4-20-16-21(18-45-32(20)47-24)25-8-10-27(38)30(29(25)35(39,40)41)49-34(51)44-15-12-23-6-3-19-2-1-13-42-31(19)46-23/h4-5,7-10,17,21,42H,1-3,6,11-16,18H2,(H,45,47)(H2,43,48,50)(H2,44,49,51)
InChIKeyBUSUCEBRLYKLNH-UHFFFAOYSA-N
MW747.62 g/mol
LogP8.00
Rot. Bonds9

About 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (PubChem CID 147155054) has the molecular formula C35H36Cl2F4N8O2 and a molecular weight of 747.62 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
PubChem CID147155054
Molecular FormulaC35H36Cl2F4N8O2
Molecular Weight747.62 g/mol
Exact Mass746.23
IUPAC Name1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCC(c1ccc(F)c(NC(=O)NCCC3=NC4=C(CCCN4)CC3)c1C(F)(F)F)C2)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C35H36Cl2F4N8O2/c36-22-5-9-26(37)28(17-22)48-33(50)43-14-11-24-7-4-20-16-21(18-45-32(20)47-24)25-8-10-27(38)30(29(25)35(39,40)41)49-34(51)44-15-12-23-6-3-19-2-1-13-42-31(19)46-23/h4-5,7-10,17,21,42H,1-3,6,11-16,18H2,(H,45,47)(H2,43,48,50)(H2,44,49,51)
InChIKeyBUSUCEBRLYKLNH-UHFFFAOYSA-N
XLogP8.00
TPSA131.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.62
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (CID 147155054) is 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is O=C(NCCc1ccc2c(n1)NCC(c1ccc(F)c(NC(=O)NCCC3=NC4=C(CCCN4)CC3)c1C(F)(F)F)C2)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The InChIKey is BUSUCEBRLYKLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2F4N8O2/c36-22-5-9-26(37)28(17-22)48-33(50)43-14-11-24-7-4-20-16-21(18-45-32(20)47-24)25-8-10-27(38)30(29(25)35(39,40)41)49-34(51)44-15-12-23-6-3-19-2-1-13-42-31(19)46-23/h4-5,7-10,17,21,42H,1-3,6,11-16,18H2,(H,45,47)(H2,43,48,50)(H2,44,49,51).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea has a molecular weight of 747.62 g/mol, XLogP of 8.00, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[2-[6-[4-fluoro-3-[2-(3,4,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]-2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is sourced from PubChem (CID 147155054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).