2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C30H37F2N5O2 — CID 146430742

About 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146430742) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146430742
• Molecular Formula: C30H37F2N5O2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.29
• IUPAC Name: 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1cnc2c(ccn2CC2CC2)c1)N1CCC(C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H37F2N5O2/c31-30(32,12-2-1-5-25-9-8-21-4-3-13-33-27(21)35-25)24-11-15-36(19-24)26(29(38)39)23-16-22-10-14-37(18-20-6-7-20)28(22)34-17-23/h8-10,14,16-17,20,24,26H,1-7,11-13,15,18-19H2,(H,33,35)(H,38,39)
• InChIKey: UHKXDVZZLPTSHK-UHFFFAOYSA-N
• XLogP: 5.70
• 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	5.70
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-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146430742) is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cnc2c(ccn2CC2CC2)c1)N1CCC(C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is UHKXDVZZLPTSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c31-30(32,12-2-1-5-25-9-8-21-4-3-13-33-27(21)35-25)24-11-15-36(19-24)26(29(38)39)23-16-22-10-14-37(18-20-6-7-20)28(22)34-17-23/h8-10,14,16-17,20,24,26H,1-7,11-13,15,18-19H2,(H,33,35)(H,38,39).

What are the key properties of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 537.66 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146430742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).