2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C39H35ClF6N10O2S — CID 170571901

About 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170571901) has the molecular formula C39H35ClF6N10O2S and a molecular weight of 857.28 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170571901
• Molecular Formula: C39H35ClF6N10O2S
• Molecular Weight: 857.28 g/mol
• Exact Mass: 856.23
• IUPAC Name: 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1C[C@]2(CCC(C(F)F)CN2C(=O)n2cncn2)CN1c1nc(OC[C@@]23CCCN2CC(=C(F)F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
• InChI: InChI=1S/C39H35ClF6N10O2S/c1-19-10-38(7-5-20(32(43)44)14-55(38)37(57)56-18-49-17-50-56)15-54(19)35-23-9-25(40)28(22-3-4-26(41)31-27(22)24(12-47)34(48)59-31)29(42)30(23)51-36(52-35)58-16-39-6-2-8-53(39)13-21(11-39)33(45)46/h3-4,9,17-20,32H,2,5-8,10-11,13-16,48H2,1H3/t19?,20?,38-,39+/m1/s1
• InChIKey: DSKXBQCKLUDPHY-DCYXPBLLSA-N
• XLogP: 8.24
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.28
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170571901) is 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1C[C@]2(CCC(C(F)F)CN2C(=O)n2cncn2)CN1c1nc(OC[C@@]23CCCN2CC(=C(F)F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.

What is the InChIKey of 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is DSKXBQCKLUDPHY-DCYXPBLLSA-N. The full InChI is InChI=1S/C39H35ClF6N10O2S/c1-19-10-38(7-5-20(32(43)44)14-55(38)37(57)56-18-49-17-50-56)15-54(19)35-23-9-25(40)28(22-3-4-26(41)31-27(22)24(12-47)34(48)59-31)29(42)30(23)51-36(52-35)58-16-39-6-2-8-53(39)13-21(11-39)33(45)46/h3-4,9,17-20,32H,2,5-8,10-11,13-16,48H2,1H3/t19?,20?,38-,39+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 857.28 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5R)-8-(difluoromethyl)-3-methyl-6-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170571901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).