2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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

C37H30ClF9N8O2S — CID 177217502

About 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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 177217502) has the molecular formula C37H30ClF9N8O2S and a molecular weight of 857.20 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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: 177217502
• Molecular Formula: C37H30ClF9N8O2S
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.18
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N([C@H](CCC(F)(F)F)c3cc(Cl)cnc3N)CCO4)c12
• InChI: InChI=1S/C37H30ClF9N8O2S/c38-16-10-19(31(49)51-13-16)22(4-6-36(42,43)44)55-8-9-56-29-25-28(52-34(53-33(25)55)57-15-35-5-1-7-54(35)14-17(39)11-35)27(41)24(26(29)37(45,46)47)18-2-3-21(40)30-23(18)20(12-48)32(50)58-30/h2-3,10,13,17,22H,1,4-9,11,14-15,50H2,(H2,49,51)/t17-,22-,35+/m1/s1
• InChIKey: RXKLVNUCQKUXSO-FRFDJVMTSA-N
• XLogP: 9.13
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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 177217502) is 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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 N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N([C@H](CCC(F)(F)F)c3cc(Cl)cnc3N)CCO4)c12.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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 RXKLVNUCQKUXSO-FRFDJVMTSA-N. The full InChI is InChI=1S/C37H30ClF9N8O2S/c38-16-10-19(31(49)51-13-16)22(4-6-36(42,43)44)55-8-9-56-29-25-28(52-34(53-33(25)55)57-15-35-5-1-7-54(35)14-17(39)11-35)27(41)24(26(29)37(45,46)47)18-2-3-21(40)30-23(18)20(12-48)32(50)58-30/h2-3,10,13,17,22H,1,4-9,11,14-15,50H2,(H2,49,51)/t17-,22-,35+/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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 857.20 g/mol, XLogP of 9.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)-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 177217502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).