tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate

C30H27F5N6O4S — CID 175996872

About tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate

tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate (PubChem CID 175996872) has the molecular formula C30H27F5N6O4S and a molecular weight of 662.64 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
• PubChem CID: 175996872
• Molecular Formula: C30H27F5N6O4S
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.17
• IUPAC Name: tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate
• SMILES: CN1C[C@H](C(F)(F)F)C[C@H]1COc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3
• InChI: InChI=1S/C30H27F5N6O4S/c1-29(2,3)45-28(42)40-26-15(6-36)21-24(37-8-19(31)25(21)46-26)20-18-12-43-11-17(18)16-7-38-27(39-23(16)22(20)32)44-10-14-5-13(9-41(14)4)30(33,34)35/h7-8,13-14H,5,9-12H2,1-4H3,(H,40,42)/t13-,14+/m1/s1
• InChIKey: YGWUBZTVHGIKRI-KGLIPLIRSA-N
• XLogP: 6.69
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate (CID 175996872) is tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate is CN1C[C@H](C(F)(F)F)C[C@H]1COc1ncc2c3c(c(-c4ncc(F)c5sc(NC(=O)OC(C)(C)C)c(C#N)c45)c(F)c2n1)COC3.

What is the InChIKey of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

The InChIKey is YGWUBZTVHGIKRI-KGLIPLIRSA-N. The full InChI is InChI=1S/C30H27F5N6O4S/c1-29(2,3)45-28(42)40-26-15(6-36)21-24(37-8-19(31)25(21)46-26)20-18-12-43-11-17(18)16-7-38-27(39-23(16)22(20)32)44-10-14-5-13(9-41(14)4)30(33,34)35/h7-8,13-14H,5,9-12H2,1-4H3,(H,40,42)/t13-,14+/m1/s1.

What are the key properties of tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate?

tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate has a molecular weight of 662.64 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyano-7-fluoro-4-[5-fluoro-3-[[(2S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 175996872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).