2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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

C45H48F6N10O3S — CID 177217376

About 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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 177217376) has the molecular formula C45H48F6N10O3S and a molecular weight of 923.00 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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: 177217376
• Molecular Formula: C45H48F6N10O3S
• Molecular Weight: 923.00 g/mol
• Exact Mass: 922.35
• IUPAC Name: 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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: CC(C)[C@H](N)C(=O)N1CCC(C[C@H](c2cccnc2N)N2CCOc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)CC1
• InChI: InChI=1S/C45H48F6N10O3S/c1-22(2)35(53)42(62)59-13-8-23(9-14-59)17-29(25-5-3-11-56-39(25)54)61-15-16-63-37-32-36(57-43(58-41(32)61)64-21-44-10-4-12-60(44)20-24(46)18-44)34(48)31(33(37)45(49,50)51)26-6-7-28(47)38-30(26)27(19-52)40(55)65-38/h3,5-7,11,22-24,29,35H,4,8-10,12-18,20-21,53,55H2,1-2H3,(H2,54,56)/t24-,29-,35+,44+/m1/s1
• InChIKey: UFBDBXYLWGCJCD-DOJCCAJYSA-N
• XLogP: 7.75
• TPSA: 185.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.00
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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 177217376) is 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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 CC(C)[C@H](N)C(=O)N1CCC(C[C@H](c2cccnc2N)N2CCOc3c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc2c34)CC1.

What is the InChIKey of 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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 UFBDBXYLWGCJCD-DOJCCAJYSA-N. The full InChI is InChI=1S/C45H48F6N10O3S/c1-22(2)35(53)42(62)59-13-8-23(9-14-59)17-29(25-5-3-11-56-39(25)54)61-15-16-63-37-32-36(57-43(58-41(32)61)64-21-44-10-4-12-60(44)20-24(46)18-44)34(48)31(33(37)45(49,50)51)26-6-7-28(47)38-30(26)27(19-52)40(55)65-38/h3,5-7,11,22-24,29,35H,4,8-10,12-18,20-21,53,55H2,1-2H3,(H2,54,56)/t24-,29-,35+,44+/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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 923.00 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-2-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-1-(2-amino-3-pyridinyl)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 177217376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).