3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane

C24H24ClF9N6O2 — CID 174189399

About 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane

3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane (PubChem CID 174189399) has the molecular formula C24H24ClF9N6O2 and a molecular weight of 634.93 g/mol. Its IUPAC name is 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane.

Molecular Properties

• Compound Name: 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane
• PubChem CID: 174189399
• Molecular Formula: C24H24ClF9N6O2
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.15
• IUPAC Name: 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane
• SMILES: FC1(F)CC1.O=C(CCNc1nc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)CC3)ncc1C(F)(F)F)NCCF
• InChI: InChI=1S/C21H20ClF7N6O2.C3H4F2/c22-14-7-12-10-35(18(37)21(27,28)29)6-2-11(12)8-15(14)33-19-32-9-13(20(24,25)26)17(34-19)31-4-1-16(36)30-5-3-23;4-3(5)1-2-3/h7-9H,1-6,10H2,(H,30,36)(H2,31,32,33,34);1-2H2
• InChIKey: XRPJZGOVCAWYMP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane?

The IUPAC name of 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane (CID 174189399) is 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane.

What is the SMILES notation for 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane?

The canonical SMILES for 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane is FC1(F)CC1.O=C(CCNc1nc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)CC3)ncc1C(F)(F)F)NCCF.

What is the InChIKey of 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane?

The InChIKey is XRPJZGOVCAWYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF7N6O2.C3H4F2/c22-14-7-12-10-35(18(37)21(27,28)29)6-2-11(12)8-15(14)33-19-32-9-13(20(24,25)26)17(34-19)31-4-1-16(36)30-5-3-23;4-3(5)1-2-3/h7-9H,1-6,10H2,(H,30,36)(H2,31,32,33,34);1-2H2.

What are the key properties of 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane?

3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane has a molecular weight of 634.93 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane is sourced from PubChem (CID 174189399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).