2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine

C41H56ClF2N9O3S — CID 177216896

About 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine (PubChem CID 177216896) has the molecular formula C41H56ClF2N9O3S and a molecular weight of 828.47 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine
• PubChem CID: 177216896
• Molecular Formula: C41H56ClF2N9O3S
• Molecular Weight: 828.47 g/mol
• Exact Mass: 827.39
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine
• SMILES: CC.CC.CC1[C@@H](COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCCN3[C@H](C)c2cccnc2N)CN1C.CCNC.CCO
• InChI: InChI=1S/C32H29ClF2N8O2S.C3H9N.C2H6O.2C2H6/c1-14-16(12-42(14)3)13-45-32-40-26-23-27(44-10-9-43(31(23)41-32)15(2)17-5-4-8-39-29(17)37)24(33)22(25(26)35)18-6-7-20(34)28-21(18)19(11-36)30(38)46-28;1-3-4-2;1-2-3;2*1-2/h4-8,14-16H,9-10,12-13,38H2,1-3H3,(H2,37,39);4H,3H2,1-2H3;3H,2H2,1H3;2*1-2H3/t14?,15-,16-;;;;/m1..../s1
• InChIKey: WQKOCQCZCKVRTI-MEIQUIRJSA-N
• XLogP: 8.44
• TPSA: 171.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.47
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine?

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine (CID 177216896) is 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine.

What is the SMILES notation for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine?

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine is CC.CC.CC1[C@@H](COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCCN3[C@H](C)c2cccnc2N)CN1C.CCNC.CCO.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine?

The InChIKey is WQKOCQCZCKVRTI-MEIQUIRJSA-N. The full InChI is InChI=1S/C32H29ClF2N8O2S.C3H9N.C2H6O.2C2H6/c1-14-16(12-42(14)3)13-45-32-40-26-23-27(44-10-9-43(31(23)41-32)15(2)17-5-4-8-39-29(17)37)24(33)22(25(26)35)18-6-7-20(34)28-21(18)19(11-36)30(38)46-28;1-3-4-2;1-2-3;2*1-2/h4-8,14-16H,9-10,12-13,38H2,1-3H3,(H2,37,39);4H,3H2,1-2H3;3H,2H2,1H3;2*1-2H3/t14?,15-,16-;;;;/m1..../s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine?

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine has a molecular weight of 828.47 g/mol, XLogP of 8.44, 7 rotatable bonds, 4 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)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-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;ethane;ethanol;N-methylethanamine is sourced from PubChem (CID 177216896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).