3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid

C24H27F5N6O2 — CID 175905998

About 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid

3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid (PubChem CID 175905998) has the molecular formula C24H27F5N6O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
• PubChem CID: 175905998
• Molecular Formula: C24H27F5N6O2
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
• SMILES: CNCC(F)(F)CCN[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)O)ccc34)n2)C1
• InChI: InChI=1S/C24H27F5N6O2/c1-30-12-23(25,26)6-7-31-14-3-4-15(9-14)34-22-33-11-18(24(27,28)29)20(35-22)17-10-32-19-8-13(21(36)37)2-5-16(17)19/h2,5,8,10-11,14-15,30-32H,3-4,6-7,9,12H2,1H3,(H,36,37)(H,33,34,35)/t14-,15-/m0/s1
• InChIKey: IKEFVAHLXFNGKU-GJZGRUSLSA-N
• XLogP: 4.51
• TPSA: 114.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

The IUPAC name of 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid (CID 175905998) is 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

What is the SMILES notation for 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

The canonical SMILES for 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid is CNCC(F)(F)CCN[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)O)ccc34)n2)C1.

What is the InChIKey of 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

The InChIKey is IKEFVAHLXFNGKU-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H27F5N6O2/c1-30-12-23(25,26)6-7-31-14-3-4-15(9-14)34-22-33-11-18(24(27,28)29)20(35-22)17-10-32-19-8-13(21(36)37)2-5-16(17)19/h2,5,8,10-11,14-15,30-32H,3-4,6-7,9,12H2,1H3,(H,36,37)(H,33,34,35)/t14-,15-/m0/s1.

What are the key properties of 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?

3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid has a molecular weight of 526.51 g/mol, XLogP of 4.51, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 175905998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).