2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H35ClF4N10O3S — CID 172627769

About 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172627769) has the molecular formula C38H35ClF4N10O3S and a molecular weight of 823.28 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172627769
• Molecular Formula: C38H35ClF4N10O3S
• Molecular Weight: 823.28 g/mol
• Exact Mass: 822.22
• IUPAC Name: 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1([C@@H]2[C@H](CN3CCOc4c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc3c45)CN2C(=O)n2cnc(F)n2)CC1
• InChI: InChI=1S/C38H35ClF4N10O3S/c1-37(6-7-37)31-18(14-52(31)36(54)53-17-46-34(43)49-53)13-50-9-10-55-29-25-28(47-35(48-33(25)50)56-16-38-5-2-8-51(38)15-19(40)11-38)27(42)24(26(29)39)20-3-4-22(41)30-23(20)21(12-44)32(45)57-30/h3-4,17-19,31H,2,5-11,13-16,45H2,1H3/t18-,19-,31+,38+/m1/s1
• InChIKey: WUTPEQAEJNHEQK-IECLQJOQSA-N
• XLogP: 6.55
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.28
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172627769) is 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1([C@@H]2[C@H](CN3CCOc4c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc3c45)CN2C(=O)n2cnc(F)n2)CC1.

What is the InChIKey of 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is WUTPEQAEJNHEQK-IECLQJOQSA-N. The full InChI is InChI=1S/C38H35ClF4N10O3S/c1-37(6-7-37)31-18(14-52(31)36(54)53-17-46-34(43)49-53)13-50-9-10-55-29-25-28(47-35(48-33(25)50)56-16-38-5-2-8-51(38)15-19(40)11-38)27(42)24(26(29)39)20-3-4-22(41)30-23(20)21(12-44)32(45)57-30/h3-4,17-19,31H,2,5-11,13-16,45H2,1H3/t18-,19-,31+,38+/m1/s1.

What are the key properties of 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 823.28 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172627769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).