N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate

C43H50F5N9O5S — CID 176664409

About N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate

N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate (PubChem CID 176664409) has the molecular formula C43H50F5N9O5S and a molecular weight of 899.99 g/mol. Its IUPAC name is N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate
• PubChem CID: 176664409
• Molecular Formula: C43H50F5N9O5S
• Molecular Weight: 899.99 g/mol
• Exact Mass: 899.36
• IUPAC Name: N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate
• SMILES: CCC(F)CC1CCCN1.COC(=O)C(N)C(C)C.COc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(NC=O)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N
• InChI: InChI=1S/C29H21F4N7O3S.C8H16FN.C6H13NO2/c1-13(14-6-4-8-36-25(14)35)40-9-10-43-24-20-23(38-28(42-2)39-26(20)40)22(30)19(21(24)29(31,32)33)15-5-3-7-17-18(15)16(11-34)27(44-17)37-12-41;1-2-7(9)6-8-4-3-5-10-8;1-4(2)5(7)6(8)9-3/h3-8,12-13H,9-10H2,1-2H3,(H2,35,36)(H,37,41);7-8,10H,2-6H2,1H3;4-5H,7H2,1-3H3
• InChIKey: NNFUAXDZZKAHFV-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.99
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate?

The IUPAC name of N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate (CID 176664409) is N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate.

What is the SMILES notation for N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate?

The canonical SMILES for N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate is CCC(F)CC1CCCN1.COC(=O)C(N)C(C)C.COc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(NC=O)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.

What is the InChIKey of N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate?

The InChIKey is NNFUAXDZZKAHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N7O3S.C8H16FN.C6H13NO2/c1-13(14-6-4-8-36-25(14)35)40-9-10-43-24-20-23(38-28(42-2)39-26(20)40)22(30)19(21(24)29(31,32)33)15-5-3-7-17-18(15)16(11-34)27(44-17)37-12-41;1-2-7(9)6-8-4-3-5-10-8;1-4(2)5(7)6(8)9-3/h3-8,12-13H,9-10H2,1-2H3,(H2,35,36)(H,37,41);7-8,10H,2-6H2,1H3;4-5H,7H2,1-3H3.

What are the key properties of N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate?

N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate has a molecular weight of 899.99 g/mol, XLogP of 8.07, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 176664409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).