2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H33ClF5N7O4S — CID 171415684

About 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171415684) has the molecular formula C36H33ClF5N7O4S and a molecular weight of 790.21 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171415684
• Molecular Formula: C36H33ClF5N7O4S
• Molecular Weight: 790.21 g/mol
• Exact Mass: 789.19
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOC6(CN(C(=O)C7(C(F)F)COC7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H33ClF5N7O4S/c37-22-8-20-27(26(40)25(22)19-2-3-23(39)28-24(19)21(10-43)29(44)54-28)45-33(52-15-34-4-1-5-49(34)11-18(38)9-34)46-30(20)47-6-7-53-35(12-47)13-48(14-35)32(50)36(31(41)42)16-51-17-36/h2-3,8,18,31H,1,4-7,9,11-17,44H2/t18-,34+/m1/s1
• InChIKey: OVQNOSMWOSFLPX-JTYJAPAGSA-N
• XLogP: 5.55
• TPSA: 130.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.21
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171415684) is 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOC6(CN(C(=O)C7(C(F)F)COC7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OVQNOSMWOSFLPX-JTYJAPAGSA-N. The full InChI is InChI=1S/C36H33ClF5N7O4S/c37-22-8-20-27(26(40)25(22)19-2-3-23(39)28-24(19)21(10-43)29(44)54-28)45-33(52-15-34-4-1-5-49(34)11-18(38)9-34)46-30(20)47-6-7-53-35(12-47)13-48(14-35)32(50)36(31(41)42)16-51-17-36/h2-3,8,18,31H,1,4-7,9,11-17,44H2/t18-,34+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 790.21 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-[3-(difluoromethyl)oxetane-3-carbonyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171415684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).