2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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

C38H31F6N9O3S — CID 177217479

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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 177217479) has the molecular formula C38H31F6N9O3S and a molecular weight of 807.78 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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: 177217479
• Molecular Formula: C38H31F6N9O3S
• Molecular Weight: 807.78 g/mol
• Exact Mass: 807.22
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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](Cc3cocn3)c3cccnc3N)CCO4)c12
• InChI: InChI=1S/C38H31F6N9O3S/c39-18-12-37(6-2-8-52(37)14-18)16-56-36-50-30-27-31(28(38(42,43)44)26(29(30)41)21-4-5-23(40)32-25(21)22(13-45)34(47)57-32)55-10-9-53(35(27)51-36)24(11-19-15-54-17-49-19)20-3-1-7-48-33(20)46/h1,3-5,7,15,17-18,24H,2,6,8-12,14,16,47H2,(H2,46,48)/t18-,24-,37+/m1/s1
• InChIKey: QSFXDPSWYVCSEK-JNYLHYFJSA-N
• XLogP: 7.37
• TPSA: 165.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.78
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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 177217479) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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](Cc3cocn3)c3cccnc3N)CCO4)c12.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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 QSFXDPSWYVCSEK-JNYLHYFJSA-N. The full InChI is InChI=1S/C38H31F6N9O3S/c39-18-12-37(6-2-8-52(37)14-18)16-56-36-50-30-27-31(28(38(42,43)44)26(29(30)41)21-4-5-23(40)32-25(21)22(13-45)34(47)57-32)55-10-9-53(35(27)51-36)24(11-19-15-54-17-49-19)20-3-1-7-48-33(20)46/h1,3-5,7,15,17-18,24H,2,6,8-12,14,16,47H2,(H2,46,48)/t18-,24-,37+/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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 807.78 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)-2-(1,3-oxazol-4-yl)ethyl]-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 177217479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).