2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C27H32F2N6O3 — CID 146192646

About 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146192646) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 146192646
• Molecular Formula: C27H32F2N6O3
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: O=C(NC(CCN1CCC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cnn(C(F)F)c2c1
• InChI: InChI=1S/C27H32F2N6O3/c28-27(29)35-23-14-19(4-5-20(23)15-31-35)25(36)33-22(26(37)38)10-13-34-12-9-17(16-34)3-7-21-8-6-18-2-1-11-30-24(18)32-21/h4-6,8,14-15,17,22,27H,1-3,7,9-13,16H2,(H,30,32)(H,33,36)(H,37,38)
• InChIKey: PDCJSHGBUFUNNS-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146192646) is 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(NC(CCN1CCC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2cnn(C(F)F)c2c1.

What is the InChIKey of 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is PDCJSHGBUFUNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c28-27(29)35-23-14-19(4-5-20(23)15-31-35)25(36)33-22(26(37)38)10-13-34-12-9-17(16-34)3-7-21-8-6-18-2-1-11-30-24(18)32-21/h4-6,8,14-15,17,22,27H,1-3,7,9-13,16H2,(H,30,32)(H,33,36)(H,37,38).

What are the key properties of 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 526.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146192646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).