2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid

C30H37F2N5O2 — CID 146486150

About 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid (PubChem CID 146486150) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid
• PubChem CID: 146486150
• Molecular Formula: C30H37F2N5O2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.29
• IUPAC Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid
• SMILES: Cc1cnn(Cc2ccc(C(C(=O)O)N3CC[C@@H](C(F)(F)CCCCc4ccc5c(n4)NCCC5)C3)cc2)c1
• InChI: InChI=1S/C30H37F2N5O2/c1-21-17-34-37(18-21)19-22-7-9-23(10-8-22)27(29(38)39)36-16-13-25(20-36)30(31,32)14-3-2-6-26-12-11-24-5-4-15-33-28(24)35-26/h7-12,17-18,25,27H,2-6,13-16,19-20H2,1H3,(H,33,35)(H,38,39)/t25-,27?/m1/s1
• InChIKey: CVCUFXUSTRYVCO-CSMDKSQMSA-N
• XLogP: 5.49
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid?

The IUPAC name of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid (CID 146486150) is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid?

The canonical SMILES for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid is Cc1cnn(Cc2ccc(C(C(=O)O)N3CC[C@@H](C(F)(F)CCCCc4ccc5c(n4)NCCC5)C3)cc2)c1.

What is the InChIKey of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid?

The InChIKey is CVCUFXUSTRYVCO-CSMDKSQMSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-21-17-34-37(18-21)19-22-7-9-23(10-8-22)27(29(38)39)36-16-13-25(20-36)30(31,32)14-3-2-6-26-12-11-24-5-4-15-33-28(24)35-26/h7-12,17-18,25,27H,2-6,13-16,19-20H2,1H3,(H,33,35)(H,38,39)/t25-,27?/m1/s1.

What are the key properties of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid?

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid has a molecular weight of 537.66 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 146486150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).