trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide

C31H30ClF2N7O3S — CID 176724646

About trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide

trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide (PubChem CID 176724646) has the molecular formula C31H30ClF2N7O3S and a molecular weight of 654.14 g/mol. Its IUPAC name is trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide
• PubChem CID: 176724646
• Molecular Formula: C31H30ClF2N7O3S
• Molecular Weight: 654.14 g/mol
• Exact Mass: 653.18
• IUPAC Name: trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@H]1N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(O[C@@H](C)[C@@H]4CCCN4C)nc1c23
• InChI: InChI=1S/C31H30ClF2N7O3S/c1-13(18-5-4-8-40(18)3)44-31-38-25-22-26(43-10-9-41(29(22)39-31)19-11-15(19)30(42)37-2)23(32)21(24(25)34)14-6-7-17(33)27-20(14)16(12-35)28(36)45-27/h6-7,13,15,18-19H,4-5,8-11,36H2,1-3H3,(H,37,42)/t13-,15+,18-,19+/m0/s1
• InChIKey: VXGGCIVHJONTBV-ARKSPBFVSA-N
• XLogP: 5.09
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.14
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide (CID 176724646) is trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide is CNC(=O)[C@@H]1C[C@H]1N1CCOc2c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(O[C@@H](C)[C@@H]4CCCN4C)nc1c23.

What is the InChIKey of trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide?

The InChIKey is VXGGCIVHJONTBV-ARKSPBFVSA-N. The full InChI is InChI=1S/C31H30ClF2N7O3S/c1-13(18-5-4-8-40(18)3)44-31-38-25-22-26(43-10-9-41(29(22)39-31)19-11-15(19)30(42)37-2)23(32)21(24(25)34)14-6-7-17(33)27-20(14)16(12-35)28(36)45-27/h6-7,13,15,18-19H,4-5,8-11,36H2,1-3H3,(H,37,42)/t13-,15+,18-,19+/m0/s1.

What are the key properties of trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide?

trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 654.14 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176724646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).