benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate

C32H32F3N5O2 — CID 172775217

About benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate

benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 172775217) has the molecular formula C32H32F3N5O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate
• PubChem CID: 172775217
• Molecular Formula: C32H32F3N5O2
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)CCN3C1CCN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C32H32F3N5O2/c1-19(24-9-6-10-25(29(24)33)30(34)35)36-31-26-16-28-22(15-27(26)37-20(2)38-31)11-14-40(28)23-12-13-39(17-23)32(41)42-18-21-7-4-3-5-8-21/h3-10,15-16,19,23,30H,11-14,17-18H2,1-2H3,(H,36,37,38)/t19-,23?/m1/s1
• InChIKey: NMPLSNROHDHERI-HWYAHNCWSA-N
• XLogP: 6.96
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate (CID 172775217) is benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)CCN3C1CCN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate?

The InChIKey is NMPLSNROHDHERI-HWYAHNCWSA-N. The full InChI is InChI=1S/C32H32F3N5O2/c1-19(24-9-6-10-25(29(24)33)30(34)35)36-31-26-16-28-22(15-27(26)37-20(2)38-31)11-14-40(28)23-12-13-39(17-23)32(41)42-18-21-7-4-3-5-8-21/h3-10,15-16,19,23,30H,11-14,17-18H2,1-2H3,(H,36,37,38)/t19-,23?/m1/s1.

What are the key properties of benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate?

benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 575.64 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydropyrrolo[2,3-g]quinazolin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172775217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).