1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile

C47H51FN7O4PS — CID 175937509

About 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile

1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile (PubChem CID 175937509) has the molecular formula C47H51FN7O4PS and a molecular weight of 860.01 g/mol. Its IUPAC name is 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
• PubChem CID: 175937509
• Molecular Formula: C47H51FN7O4PS
• Molecular Weight: 860.01 g/mol
• Exact Mass: 859.34
• IUPAC Name: 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
• SMILES: CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3sc5cc(C6CCOCC6)ccc5c3C3(C#N)CC3)[C@H]4C)c2=O)cc1NC
• InChI: InChI=1S/C47H51FN7O4PS/c1-7-60(58,8-2)38-12-10-33(26-37(38)50-6)53-19-20-54(46(53)57)44-40-30(5)52(18-13-36(40)51-55(44)34-23-28(3)42(48)29(4)24-34)45(56)43-41(47(27-49)16-17-47)35-11-9-32(25-39(35)61-43)31-14-21-59-22-15-31/h9-12,19-20,23-26,30-31,50H,7-8,13-18,21-22H2,1-6H3/t30-/m0/s1
• InChIKey: VSLPRONTIKCAAT-PMERELPUSA-N
• XLogP: 9.06
• TPSA: 127.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.01
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile (CID 175937509) is 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile is CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3sc5cc(C6CCOCC6)ccc5c3C3(C#N)CC3)[C@H]4C)c2=O)cc1NC.

What is the InChIKey of 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?

The InChIKey is VSLPRONTIKCAAT-PMERELPUSA-N. The full InChI is InChI=1S/C47H51FN7O4PS/c1-7-60(58,8-2)38-12-10-33(26-37(38)50-6)53-19-20-54(46(53)57)44-40-30(5)52(18-13-36(40)51-55(44)34-23-28(3)42(48)29(4)24-34)45(56)43-41(47(27-49)16-17-47)35-11-9-32(25-39(35)61-43)31-14-21-59-22-15-31/h9-12,19-20,23-26,30-31,50H,7-8,13-18,21-22H2,1-6H3/t30-/m0/s1.

What are the key properties of 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?

1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 860.01 g/mol, XLogP of 9.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-(oxan-4-yl)-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).