2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide

C62H63F5N12O6S — CID 170955993

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (PubChem CID 170955993) has the molecular formula C62H63F5N12O6S and a molecular weight of 1199.32 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• PubChem CID: 170955993
• Molecular Formula: C62H63F5N12O6S
• Molecular Weight: 1199.32 g/mol
• Exact Mass: 1198.46
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• SMILES: CC(C)C(C(=O)N1CCCC1C)n1cc(-c2ccc(COc3c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CCOCC5)nc34)cc2)nn1.O=CNC(CO)c1ccc(-c2ccncc2F)cc1
• InChI: InChI=1S/C48H50F4N10O4S.C14H13FN2O2/c1-25(2)41(46(63)61-16-4-5-26(61)3)62-23-37(58-59-62)28-8-6-27(7-9-28)24-65-42-39(32-12-13-36(49)43-38(32)34(20-53)44(54)67-43)35(48(50,51)52)19-33-40(42)56-47(66-31-14-17-64-18-15-31)57-45(33)60-21-29-10-11-30(22-60)55-29;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h6-9,12-13,19,23,25-26,29-31,41,55H,4-5,10-11,14-18,21-22,24,54H2,1-3H3;1-7,9,14,18H,8H2,(H,17,19)
• InChIKey: OETHKOOPZBTILL-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 231.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.32
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (CID 170955993) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is CC(C)C(C(=O)N1CCCC1C)n1cc(-c2ccc(COc3c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CCOCC5)nc34)cc2)nn1.O=CNC(CO)c1ccc(-c2ccncc2F)cc1.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The InChIKey is OETHKOOPZBTILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F4N10O4S.C14H13FN2O2/c1-25(2)41(46(63)61-16-4-5-26(61)3)62-23-37(58-59-62)28-8-6-27(7-9-28)24-65-42-39(32-12-13-36(49)43-38(32)34(20-53)44(54)67-43)35(48(50,51)52)19-33-40(42)56-47(66-31-14-17-64-18-15-31)57-45(33)60-21-29-10-11-30(22-60)55-29;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h6-9,12-13,19,23,25-26,29-31,41,55H,4-5,10-11,14-18,21-22,24,54H2,1-3H3;1-7,9,14,18H,8H2,(H,17,19).

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide has a molecular weight of 1199.32 g/mol, XLogP of 10.33, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is sourced from PubChem (CID 170955993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).