2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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

C36H33ClF5N7O3S — CID 171415534

About 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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 171415534) has the molecular formula C36H33ClF5N7O3S and a molecular weight of 774.22 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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: 171415534
• Molecular Formula: C36H33ClF5N7O3S
• Molecular Weight: 774.22 g/mol
• Exact Mass: 773.20
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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(N5CCOCC6(CN(C(=O)[C@H]7CC7(F)F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H33ClF5N7O3S/c37-23-8-20-28(27(40)26(23)19-2-3-24(39)29-25(19)21(11-43)30(44)53-29)45-33(52-17-35-4-1-5-49(35)12-18(38)9-35)46-31(20)47-6-7-51-16-34(13-47)14-48(15-34)32(50)22-10-36(22,41)42/h2-3,8,18,22H,1,4-7,9-10,12-17,44H2/t18-,22-,35+/m1/s1
• InChIKey: ZBQASYZQWUXOKL-MSEZWBSHSA-N
• XLogP: 6.17
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.22
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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 171415534) is 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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(N5CCOCC6(CN(C(=O)[C@H]7CC7(F)F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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 ZBQASYZQWUXOKL-MSEZWBSHSA-N. The full InChI is InChI=1S/C36H33ClF5N7O3S/c37-23-8-20-28(27(40)26(23)19-2-3-24(39)29-25(19)21(11-43)30(44)53-29)45-33(52-17-35-4-1-5-49(35)12-18(38)9-35)46-31(20)47-6-7-51-16-34(13-47)14-48(15-34)32(50)22-10-36(22,41)42/h2-3,8,18,22H,1,4-7,9-10,12-17,44H2/t18-,22-,35+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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 774.22 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-6-oxa-2,9-diazaspiro[3.6]decan-9-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 171415534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).