5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide

C45H48ClFN12O4 — CID 167151867

About 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide

5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide (PubChem CID 167151867) has the molecular formula C45H48ClFN12O4 and a molecular weight of 875.41 g/mol. Its IUPAC name is 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide
• PubChem CID: 167151867
• Molecular Formula: C45H48ClFN12O4
• Molecular Weight: 875.41 g/mol
• Exact Mass: 874.36
• IUPAC Name: 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide
• SMILES: Cc1nc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc3CC4)c(F)c2C)ccc1Cl
• InChI: InChI=1S/C45H48ClFN12O4/c1-26-31(44(62)52-36-11-9-33(46)27(2)49-36)7-8-32(40(26)47)41-39(42(48)61)43-51-34-10-12-37(50-35(34)15-20-59(43)54-41)57-23-21-55(22-24-57)25-28-13-17-56(18-14-28)29-3-5-30(6-4-29)58-19-16-38(60)53-45(58)63/h3-12,28,51H,13-25H2,1-2H3,(H2,48,61)(H,49,52,62)(H,53,60,63)
• InChIKey: MUZUOIDPKSLCPA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 186.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.41
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
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 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide?

The IUPAC name of 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide (CID 167151867) is 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide.

What is the SMILES notation for 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide?

The canonical SMILES for 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide is Cc1nc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)nc3CC4)c(F)c2C)ccc1Cl.

What is the InChIKey of 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide?

The InChIKey is MUZUOIDPKSLCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClFN12O4/c1-26-31(44(62)52-36-11-9-33(46)27(2)49-36)7-8-32(40(26)47)41-39(42(48)61)43-51-34-10-12-37(50-35(34)15-20-59(43)54-41)57-23-21-55(22-24-57)25-28-13-17-56(18-14-28)29-3-5-30(6-4-29)58-19-16-38(60)53-45(58)63/h3-12,28,51H,13-25H2,1-2H3,(H2,48,61)(H,49,52,62)(H,53,60,63).

What are the key properties of 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide?

5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide has a molecular weight of 875.41 g/mol, XLogP of 5.89, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5-chloro-6-methyl-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-12-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,6,7,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 167151867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).