2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide

C58H63F2N7O8 — CID 138615513

About 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide (PubChem CID 138615513) has the molecular formula C58H63F2N7O8 and a molecular weight of 1024.18 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 138615513
• Molecular Formula: C58H63F2N7O8
• Molecular Weight: 1024.18 g/mol
• Exact Mass: 1023.47
• IUPAC Name: 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCOCc2ccc(NC(=O)c3ccnc(C(C)(C)C#N)c3)cc2-c2cc(OCCO)nc(C3(C)CCOCC3)c2)nc(C2(C)CCOCC2)c1
• InChI: InChI=1S/C58H63F2N7O8/c1-37-7-9-43(64-54(70)39-12-18-63-50(28-39)58(6,59)60)33-45(37)41-29-48(56(4)13-20-71-21-14-56)67-52(31-41)75-26-25-73-35-40-8-10-44(65-53(69)38-11-17-62-47(27-38)55(2,3)36-61)34-46(40)42-30-49(57(5)15-22-72-23-16-57)66-51(32-42)74-24-19-68/h7-12,17-18,27-34,68H,13-16,19-26,35H2,1-6H3,(H,64,70)(H,65,69)
• InChIKey: PNZBJUFWRPVLJE-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 199.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.18
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide (CID 138615513) is 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCOCc2ccc(NC(=O)c3ccnc(C(C)(C)C#N)c3)cc2-c2cc(OCCO)nc(C3(C)CCOCC3)c2)nc(C2(C)CCOCC2)c1.

What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?

The InChIKey is PNZBJUFWRPVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63F2N7O8/c1-37-7-9-43(64-54(70)39-12-18-63-50(28-39)58(6,59)60)33-45(37)41-29-48(56(4)13-20-71-21-14-56)67-52(31-41)75-26-25-73-35-40-8-10-44(65-53(69)38-11-17-62-47(27-38)55(2,3)36-61)34-46(40)42-30-49(57(5)15-22-72-23-16-57)66-51(32-42)74-24-19-68/h7-12,17-18,27-34,68H,13-16,19-26,35H2,1-6H3,(H,64,70)(H,65,69).

What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?

2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide has a molecular weight of 1024.18 g/mol, XLogP of 10.43, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyanopropan-2-yl)-N-[4-[2-[[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-(4-methyloxan-4-yl)-2-pyridinyl]oxy]ethoxymethyl]-3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 138615513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).