2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C40H39F2N11O5 — CID 172610826

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 172610826) has the molecular formula C40H39F2N11O5 and a molecular weight of 791.82 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 172610826
• Molecular Formula: C40H39F2N11O5
• Molecular Weight: 791.82 g/mol
• Exact Mass: 791.31
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCN(N2Cc3cc(CN4CCN(c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC9CC9)c8)n7)c(C(F)F)n6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H39F2N11O5/c41-36(42)35-31(45-37(55)32-23-58-38(46-32)26-9-11-43-33(18-26)44-19-24-1-2-24)22-51(48-35)29-6-4-28(5-7-29)50-15-13-49(14-16-50)20-25-3-8-30-27(17-25)21-53(39(30)56)52-12-10-34(54)47-40(52)57/h3-9,11,17-18,22-24,36H,1-2,10,12-16,19-21H2,(H,43,44)(H,45,55)(H,47,54,57)
• InChIKey: CMGCDUIWOSTPJG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 174.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.82
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 172610826) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCN(N2Cc3cc(CN4CCN(c5ccc(-n6cc(NC(=O)c7coc(-c8ccnc(NCC9CC9)c8)n7)c(C(F)F)n6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is CMGCDUIWOSTPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N11O5/c41-36(42)35-31(45-37(55)32-23-58-38(46-32)26-9-11-43-33(18-26)44-19-24-1-2-24)22-51(48-35)29-6-4-28(5-7-29)50-15-13-49(14-16-50)20-25-3-8-30-27(17-25)21-53(39(30)56)52-12-10-34(54)47-40(52)57/h3-9,11,17-18,22-24,36H,1-2,10,12-16,19-21H2,(H,43,44)(H,45,55)(H,47,54,57).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 791.82 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 172610826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).