1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C22H21F6N5O2 — CID 146289653

About 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 146289653) has the molecular formula C22H21F6N5O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 146289653
• Molecular Formula: C22H21F6N5O2
• Molecular Weight: 501.43 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
• SMILES: CCNc1cc(Nc2cc3c(cc2OC)CN(C(=O)C(F)(F)F)CC3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C22H21F6N5O2/c1-3-29-15-8-17(32-19-18(15)13(9-30-19)21(23,24)25)31-14-6-11-4-5-33(20(34)22(26,27)28)10-12(11)7-16(14)35-2/h6-9H,3-5,10H2,1-2H3,(H3,29,30,31,32)
• InChIKey: BWDQGSBESDOHRY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 146289653) is 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CCNc1cc(Nc2cc3c(cc2OC)CN(C(=O)C(F)(F)F)CC3)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is BWDQGSBESDOHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5O2/c1-3-29-15-8-17(32-19-18(15)13(9-30-19)21(23,24)25)31-14-6-11-4-5-33(20(34)22(26,27)28)10-12(11)7-16(14)35-2/h6-9H,3-5,10H2,1-2H3,(H3,29,30,31,32).

What are the key properties of 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?

1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 501.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(ethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 146289653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).