2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile

C33H31Cl2F2N5O4S — CID 177238419

About 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile

2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile (PubChem CID 177238419) has the molecular formula C33H31Cl2F2N5O4S and a molecular weight of 702.61 g/mol. Its IUPAC name is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile
• PubChem CID: 177238419
• Molecular Formula: C33H31Cl2F2N5O4S
• Molecular Weight: 702.61 g/mol
• Exact Mass: 701.14
• IUPAC Name: 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile
• SMILES: COc1cc2c(cc1N1CCCN(C3CC3)C1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(C)(F)F)[nH]c1=O)C2(C)CC#N
• InChI: InChI=1S/C33H31Cl2F2N5O4S/c1-32(10-11-38)20-15-24(46-3)23(41-13-5-12-40(31(41)45)19-8-9-19)14-18(20)17-42(32)30(44)27-25(16-26(33(2,36)37)39-29(27)43)47-28-21(34)6-4-7-22(28)35/h4,6-7,14-16,19H,5,8-10,12-13,17H2,1-3H3,(H,39,43)
• InChIKey: TUWZHKISYKXHRL-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.61
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile?

The IUPAC name of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile (CID 177238419) is 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile is COc1cc2c(cc1N1CCCN(C3CC3)C1=O)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(C)(F)F)[nH]c1=O)C2(C)CC#N.

What is the InChIKey of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile?

The InChIKey is TUWZHKISYKXHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2F2N5O4S/c1-32(10-11-38)20-15-24(46-3)23(41-13-5-12-40(31(41)45)19-8-9-19)14-18(20)17-42(32)30(44)27-25(16-26(33(2,36)37)39-29(27)43)47-28-21(34)6-4-7-22(28)35/h4,6-7,14-16,19H,5,8-10,12-13,17H2,1-3H3,(H,39,43).

What are the key properties of 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile?

2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile has a molecular weight of 702.61 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-2-[4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbonyl]-6-methoxy-1-methyl-3H-isoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).