3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid

C28H30FN7O2 — CID 135202541

About 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid

3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid (PubChem CID 135202541) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 135202541
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid
• SMILES: CC(C)c1c2cc(-c3nc(Nc4ccc5c(n4)CCN(C4CC(C(=O)O)C4)C5)ncc3F)ccc2nn1C
• InChI: InChI=1S/C28H30FN7O2/c1-15(2)26-20-12-16(4-6-23(20)34-35(26)3)25-21(29)13-30-28(33-25)32-24-7-5-17-14-36(9-8-22(17)31-24)19-10-18(11-19)27(37)38/h4-7,12-13,15,18-19H,8-11,14H2,1-3H3,(H,37,38)(H,30,31,32,33)
• InChIKey: WILRPONPABJKHJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid (CID 135202541) is 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid is CC(C)c1c2cc(-c3nc(Nc4ccc5c(n4)CCN(C4CC(C(=O)O)C4)C5)ncc3F)ccc2nn1C.

What is the InChIKey of 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid?

The InChIKey is WILRPONPABJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-15(2)26-20-12-16(4-6-23(20)34-35(26)3)25-21(29)13-30-28(33-25)32-24-7-5-17-14-36(9-8-22(17)31-24)19-10-18(11-19)27(37)38/h4-7,12-13,15,18-19H,8-11,14H2,1-3H3,(H,37,38)(H,30,31,32,33).

What are the key properties of 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid?

3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid has a molecular weight of 515.59 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 135202541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).