(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C25H34BrF2N5O3 — CID 139464211

About (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464211) has the molecular formula C25H34BrF2N5O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139464211
• Molecular Formula: C25H34BrF2N5O3
• Molecular Weight: 570.48 g/mol
• Exact Mass: 569.18
• IUPAC Name: (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(Br)ccn1
• InChI: InChI=1S/C25H34BrF2N5O3/c26-19-8-11-29-23(16-19)32-21(25(34)35)9-13-33(14-15-36-17-22(27)28)12-2-1-5-20-7-6-18-4-3-10-30-24(18)31-20/h6-8,11,16,21-22H,1-5,9-10,12-15,17H2,(H,29,32)(H,30,31)(H,34,35)/t21-/m0/s1
• InChIKey: JPNHMAMZCXWDMT-NRFANRHFSA-N
• XLogP: 4.46
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464211) is (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(Br)ccn1.

What is the InChIKey of (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is JPNHMAMZCXWDMT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34BrF2N5O3/c26-19-8-11-29-23(16-19)32-21(25(34)35)9-13-33(14-15-36-17-22(27)28)12-2-1-5-20-7-6-18-4-3-10-30-24(18)31-20/h6-8,11,16,21-22H,1-5,9-10,12-15,17H2,(H,29,32)(H,30,31)(H,34,35)/t21-/m0/s1.

What are the key properties of (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 570.48 g/mol, XLogP of 4.46, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139464211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).