1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

C51H52ClF3N12O3 — CID 90746355

About 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (PubChem CID 90746355) has the molecular formula C51H52ClF3N12O3 and a molecular weight of 973.50 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
• PubChem CID: 90746355
• Molecular Formula: C51H52ClF3N12O3
• Molecular Weight: 973.50 g/mol
• Exact Mass: 972.39
• IUPAC Name: 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
• SMILES: O=C(NCCc1ccc2c(n1)NCC(c1ccc(NC(=O)NCCc3ccc4c(n3)NC(C3CCc5ccc(CCNC(=O)Nc6ccccc6F)nc5N3)CC4)c(Cl)c1)C2)Nc1ccc(F)cc1F
• InChI: InChI=1S/C51H52ClF3N12O3/c52-38-26-31(33-25-32-7-14-35(60-46(32)59-28-33)19-22-58-51(70)67-43-18-11-34(53)27-40(43)55)10-15-41(38)65-49(68)56-23-20-36-12-5-29-8-16-44(63-47(29)61-36)45-17-9-30-6-13-37(62-48(30)64-45)21-24-57-50(69)66-42-4-2-1-3-39(42)54/h1-7,10-15,18,26-27,33,44-45H,8-9,16-17,19-25,28H2,(H,59,60)(H,61,63)(H,62,64)(H2,56,65,68)(H2,57,66,69)(H2,58,67,70)
• InChIKey: MHHODPUEMKPISL-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 198.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.50
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The IUPAC name of 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (CID 90746355) is 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

What is the SMILES notation for 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The canonical SMILES for 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is O=C(NCCc1ccc2c(n1)NCC(c1ccc(NC(=O)NCCc3ccc4c(n3)NC(C3CCc5ccc(CCNC(=O)Nc6ccccc6F)nc5N3)CC4)c(Cl)c1)C2)Nc1ccc(F)cc1F.

What is the InChIKey of 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The InChIKey is MHHODPUEMKPISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52ClF3N12O3/c52-38-26-31(33-25-32-7-14-35(60-46(32)59-28-33)19-22-58-51(70)67-43-18-11-34(53)27-40(43)55)10-15-41(38)65-49(68)56-23-20-36-12-5-29-8-16-44(63-47(29)61-36)45-17-9-30-6-13-37(62-48(30)64-45)21-24-57-50(69)66-42-4-2-1-3-39(42)54/h1-7,10-15,18,26-27,33,44-45H,8-9,16-17,19-25,28H2,(H,59,60)(H,61,63)(H,62,64)(H2,56,65,68)(H2,57,66,69)(H2,58,67,70).

What are the key properties of 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea has a molecular weight of 973.50 g/mol, XLogP of 8.94, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[7-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]phenyl]-3-[2-[7-[7-[2-[(2-fluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is sourced from PubChem (CID 90746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).