6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C30H31F2N7O3 — CID 158596556

About 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 158596556) has the molecular formula C30H31F2N7O3 and a molecular weight of 575.62 g/mol. Its IUPAC name is 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 158596556
• Molecular Formula: C30H31F2N7O3
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.25
• IUPAC Name: 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCNn1cc(C(=O)O)c(=O)c2cc(-c3cnc4c(c3N3CC[C@@H](N(C)C)C3)-c3c(F)c(F)cc(NC)c3C4)cnc21
• InChI: InChI=1S/C30H31F2N7O3/c1-5-36-39-14-20(30(41)42)28(40)18-8-15(11-35-29(18)39)19-12-34-23-9-17-22(33-2)10-21(31)26(32)24(17)25(23)27(19)38-7-6-16(13-38)37(3)4/h8,10-12,14,16,33,36H,5-7,9,13H2,1-4H3,(H,41,42)/t16-/m1/s1
• InChIKey: HVCJVRLPCXZUQI-MRXNPFEDSA-N
• XLogP: 3.75
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 158596556) is 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCNn1cc(C(=O)O)c(=O)c2cc(-c3cnc4c(c3N3CC[C@@H](N(C)C)C3)-c3c(F)c(F)cc(NC)c3C4)cnc21.

What is the InChIKey of 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is HVCJVRLPCXZUQI-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H31F2N7O3/c1-5-36-39-14-20(30(41)42)28(40)18-8-15(11-35-29(18)39)19-12-34-23-9-17-22(33-2)10-21(31)26(32)24(17)25(23)27(19)38-7-6-16(13-38)37(3)4/h8,10-12,14,16,33,36H,5-7,9,13H2,1-4H3,(H,41,42)/t16-/m1/s1.

What are the key properties of 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 575.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 158596556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).