2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine

C35H38ClF2N9O3S — CID 177217188

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine (PubChem CID 177217188) has the molecular formula C35H38ClF2N9O3S and a molecular weight of 738.27 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine.

Molecular Properties

• Compound Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine
• PubChem CID: 177217188
• Molecular Formula: C35H38ClF2N9O3S
• Molecular Weight: 738.27 g/mol
• Exact Mass: 737.25
• IUPAC Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine
• SMILES: C1CC2CCCN2C1.CON.COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N
• InChI: InChI=1S/C27H20ClF2N7O2S.C7H13N.CH5NO/c1-11(12-4-3-7-34-24(12)32)37-8-9-39-22-18-21(35-27(38-2)36-26(18)37)20(30)17(19(22)28)13-5-6-15(29)23-16(13)14(10-31)25(33)40-23;1-3-7-4-2-6-8(7)5-1;1-3-2/h3-7,11H,8-9,33H2,1-2H3,(H2,32,34);7H,1-6H2;2H2,1H3
• InChIKey: NIIDHEYIPMRMHJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 174.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.27
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine?

The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine (CID 177217188) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine.

What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine?

The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine is C1CC2CCCN2C1.CON.COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.

What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine?

The InChIKey is NIIDHEYIPMRMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N7O2S.C7H13N.CH5NO/c1-11(12-4-3-7-34-24(12)32)37-8-9-39-22-18-21(35-27(38-2)36-26(18)37)20(30)17(19(22)28)13-5-6-15(29)23-16(13)14(10-31)25(33)40-23;1-3-7-4-2-6-8(7)5-1;1-3-2/h3-7,11H,8-9,33H2,1-2H3,(H2,32,34);7H,1-6H2;2H2,1H3.

What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine?

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine has a molecular weight of 738.27 g/mol, XLogP of 6.59, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-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;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine is sourced from PubChem (CID 177217188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).