(9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C32H29F2N5O — CID 98330595

About (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98330595) has the molecular formula C32H29F2N5O and a molecular weight of 537.61 g/mol. Its IUPAC name is (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98330595
• Molecular Formula: C32H29F2N5O
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.23
• IUPAC Name: (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(F)cc1F)[C@@H](c1ccc(C(C)C)cc1)c1cccn1-2
• InChI: InChI=1S/C32H29F2N5O/c1-20(2)22-11-13-23(14-12-22)30-29-10-7-17-37(29)31-26(21(3)36-39(31)25-8-5-4-6-9-25)19-38(30)32(40)35-28-16-15-24(33)18-27(28)34/h4-18,20,30H,19H2,1-3H3,(H,35,40)/t30-/m0/s1
• InChIKey: CRARZKWBFWJPKE-PMERELPUSA-N
• XLogP: 7.51
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98330595) is (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(F)cc1F)[C@@H](c1ccc(C(C)C)cc1)c1cccn1-2.

What is the InChIKey of (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is CRARZKWBFWJPKE-PMERELPUSA-N. The full InChI is InChI=1S/C32H29F2N5O/c1-20(2)22-11-13-23(14-12-22)30-29-10-7-17-37(29)31-26(21(3)36-39(31)25-8-5-4-6-9-25)19-38(30)32(40)35-28-16-15-24(33)18-27(28)34/h4-18,20,30H,19H2,1-3H3,(H,35,40)/t30-/m0/s1.

What are the key properties of (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

(9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2,4-difluorophenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 98330595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).