potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide

C62H88FKN8O3 — CID 177354707

About potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide

potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide (PubChem CID 177354707) has the molecular formula C62H88FKN8O3 and a molecular weight of 1051.53 g/mol. Its IUPAC name is potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide.

Molecular Properties

• Compound Name: potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide
• PubChem CID: 177354707
• Molecular Formula: C62H88FKN8O3
• Molecular Weight: 1051.53 g/mol
• Exact Mass: 1050.66
• IUPAC Name: potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide
• SMILES: CC.CCC(C)N(CC)CC1CCN(C(=O)c2cc(C)c(C3=CCN(C(C)/C(C)=C/c4c(-c5ccc(NC)nc5)ccnc4C)CC3)c(F)c2)CC1.[CH2-]CCC(C(N)=O)N1OC(C)C2(CC2)c2cc(CC)ccc21.[K+]
• InChI: InChI=1S/C42H57FN6O.C18H25N2O2.C2H6.K/c1-9-30(5)47(10-2)27-33-14-19-49(20-15-33)42(50)36-23-29(4)41(39(43)25-36)34-16-21-48(22-17-34)32(7)28(3)24-38-31(6)45-18-13-37(38)35-11-12-40(44-8)46-26-35;1-4-6-16(17(19)21)20-15-8-7-13(5-2)11-14(15)18(9-10-18)12(3)22-20;1-2;/h11-13,16,18,23-26,30,32-33H,9-10,14-15,17,19-22,27H2,1-8H3,(H,44,46);7-8,11-12,16H,1,4-6,9-10H2,2-3H3,(H2,19,21);1-2H3;/q;-1;;+1/b28-24+
• InChIKey: IZJCDTLIECKVCU-LEEMHRTLSA-N
• XLogP: 9.41
• TPSA: 120.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.53
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide?

The IUPAC name of potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide (CID 177354707) is potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide.

What is the SMILES notation for potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide?

The canonical SMILES for potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide is CC.CCC(C)N(CC)CC1CCN(C(=O)c2cc(C)c(C3=CCN(C(C)/C(C)=C/c4c(-c5ccc(NC)nc5)ccnc4C)CC3)c(F)c2)CC1.[CH2-]CCC(C(N)=O)N1OC(C)C2(CC2)c2cc(CC)ccc21.[K+].

What is the InChIKey of potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide?

The InChIKey is IZJCDTLIECKVCU-LEEMHRTLSA-N. The full InChI is InChI=1S/C42H57FN6O.C18H25N2O2.C2H6.K/c1-9-30(5)47(10-2)27-33-14-19-49(20-15-33)42(50)36-23-29(4)41(39(43)25-36)34-16-21-48(22-17-34)32(7)28(3)24-38-31(6)45-18-13-37(38)35-11-12-40(44-8)46-26-35;1-4-6-16(17(19)21)20-15-8-7-13(5-2)11-14(15)18(9-10-18)12(3)22-20;1-2;/h11-13,16,18,23-26,30,32-33H,9-10,14-15,17,19-22,27H2,1-8H3,(H,44,46);7-8,11-12,16H,1,4-6,9-10H2,2-3H3,(H2,19,21);1-2H3;/q;-1;;+1/b28-24+;;;.

What are the key properties of potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide?

potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide has a molecular weight of 1051.53 g/mol, XLogP of 9.41, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide is sourced from PubChem (CID 177354707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).