[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C27H25F3N6O — CID 164912831

About [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 164912831) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
• PubChem CID: 164912831
• Molecular Formula: C27H25F3N6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnc(C(F)(F)F)nc3)CC4)cc12
• InChI: InChI=1S/C27H25F3N6O/c1-15-10-32-24-20(15)9-18(11-33-24)17-7-16-4-6-36(14-22(16)21(8-17)23-3-2-5-31-23)25(37)19-12-34-26(35-13-19)27(28,29)30/h7-13,23,31H,2-6,14H2,1H3,(H,32,33)/t23-/m0/s1
• InChIKey: XHHMGALNYGORAX-QHCPKHFHSA-N
• XLogP: 4.97
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 164912831) is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

What is the SMILES notation for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The canonical SMILES for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnc(C(F)(F)F)nc3)CC4)cc12.

What is the InChIKey of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The InChIKey is XHHMGALNYGORAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-15-10-32-24-20(15)9-18(11-33-24)17-7-16-4-6-36(14-22(16)21(8-17)23-3-2-5-31-23)25(37)19-12-34-26(35-13-19)27(28,29)30/h7-13,23,31H,2-6,14H2,1H3,(H,32,33)/t23-/m0/s1.

What are the key properties of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 506.53 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 164912831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).