3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

C48H48F3N11O5 — CID 167011063

About 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 167011063) has the molecular formula C48H48F3N11O5 and a molecular weight of 915.98 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 167011063
• Molecular Formula: C48H48F3N11O5
• Molecular Weight: 915.98 g/mol
• Exact Mass: 915.38
• IUPAC Name: 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3C(F)(F)F)nc3c2CCN(c2cccc4ccccc24)C3)C[C@H]1CC#N
• InChI: InChI=1S/C48H48F3N11O5/c1-4-43(66)61-21-20-60(26-32(61)14-17-52)44-34-16-19-59(39-11-7-9-29-8-5-6-10-33(29)39)27-38(34)55-46(56-44)53-18-15-42(65)54-25-30-12-13-31(22-37(30)48(49,50)51)62-45(57-58-47(62)67)36-23-35(28(2)3)40(63)24-41(36)64/h4-13,22-24,28,32,63-64H,1,14-16,18-21,25-27H2,2-3H3,(H,54,65)(H,58,67)(H,53,55,56)/t32-/m1/s1
• InChIKey: UXKPHRNHKRFMFR-JGCGQSQUSA-N
• XLogP: 6.52
• TPSA: 208.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.98
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 167011063) is 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3C(F)(F)F)nc3c2CCN(c2cccc4ccccc24)C3)C[C@H]1CC#N.

What is the InChIKey of 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is UXKPHRNHKRFMFR-JGCGQSQUSA-N. The full InChI is InChI=1S/C48H48F3N11O5/c1-4-43(66)61-21-20-60(26-32(61)14-17-52)44-34-16-19-59(39-11-7-9-29-8-5-6-10-33(29)39)27-38(34)55-46(56-44)53-18-15-42(65)54-25-30-12-13-31(22-37(30)48(49,50)51)62-45(57-58-47(62)67)36-23-35(28(2)3)40(63)24-41(36)64/h4-13,22-24,28,32,63-64H,1,14-16,18-21,25-27H2,2-3H3,(H,54,65)(H,58,67)(H,53,55,56)/t32-/m1/s1.

What are the key properties of 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 915.98 g/mol, XLogP of 6.52, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 167011063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).