2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide

C57H74FN9O4 — CID 177356470

IUPAC2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide
SMILESCCC(C(N)=O)N1C(=O)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5ccc(C6=CCN(C(C)/C(C)=C/c7c(N(C)/C=C\C(=C/C=O)NC)ccnc7C)CC6)c(C)c5)CC4)C(C)C3)c(F)cc21
InChIInChI=1S/C57H74FN9O4/c1-9-51(54(59)69)67-53-33-50(58)45(32-49(53)57(19-20-57)56(67)71)36-63-27-28-66(39(4)34-63)35-42-13-23-65(24-14-42)55(70)44-10-11-47(38(3)30-44)43-15-25-64(26-16-43)41(6)37(2)31-48-40(5)61-21-12-52(48)62(8)22-17-46(60-7)18-29-68/h10-12,15,17-18,21-22,29-33,39,41-42,51,60H,9,13-14,16,19-20,23-28,34-36H2,1-8H3,(H2,59,69)/b22-17-,37-31+,46-18+
InChIKeyKTJNXXKBJHFTOT-AIFXNYOESA-N
MW968.28 g/mol
LogP7.37
Rot. Bonds17

About 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide

2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide (PubChem CID 177356470) has the molecular formula C57H74FN9O4 and a molecular weight of 968.28 g/mol. Its IUPAC name is 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide.

Molecular Properties

Compound Name2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide
PubChem CID177356470
Molecular FormulaC57H74FN9O4
Molecular Weight968.28 g/mol
Exact Mass967.58
IUPAC Name2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide
SMILESCCC(C(N)=O)N1C(=O)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5ccc(C6=CCN(C(C)/C(C)=C/c7c(N(C)/C=C\C(=C/C=O)NC)ccnc7C)CC6)c(C)c5)CC4)C(C)C3)c(F)cc21
InChIInChI=1S/C57H74FN9O4/c1-9-51(54(59)69)67-53-33-50(58)45(32-49(53)57(19-20-57)56(67)71)36-63-27-28-66(39(4)34-63)35-42-13-23-65(24-14-42)55(70)44-10-11-47(38(3)30-44)43-15-25-64(26-16-43)41(6)37(2)31-48-40(5)61-21-12-52(48)62(8)22-17-46(60-7)18-29-68/h10-12,15,17-18,21-22,29-33,39,41-42,51,60H,9,13-14,16,19-20,23-28,34-36H2,1-8H3,(H2,59,69)/b22-17-,37-31+,46-18+
InChIKeyKTJNXXKBJHFTOT-AIFXNYOESA-N
XLogP7.37
TPSA138.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.28
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide?
The IUPAC name of 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide (CID 177356470) is 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide.
What is the SMILES notation for 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide?
The canonical SMILES for 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide is CCC(C(N)=O)N1C(=O)C2(CC2)c2cc(CN3CCN(CC4CCN(C(=O)c5ccc(C6=CCN(C(C)/C(C)=C/c7c(N(C)/C=C\C(=C/C=O)NC)ccnc7C)CC6)c(C)c5)CC4)C(C)C3)c(F)cc21.
What is the InChIKey of 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide?
The InChIKey is KTJNXXKBJHFTOT-AIFXNYOESA-N. The full InChI is InChI=1S/C57H74FN9O4/c1-9-51(54(59)69)67-53-33-50(58)45(32-49(53)57(19-20-57)56(67)71)36-63-27-28-66(39(4)34-63)35-42-13-23-65(24-14-42)55(70)44-10-11-47(38(3)30-44)43-15-25-64(26-16-43)41(6)37(2)31-48-40(5)61-21-12-52(48)62(8)22-17-46(60-7)18-29-68/h10-12,15,17-18,21-22,29-33,39,41-42,51,60H,9,13-14,16,19-20,23-28,34-36H2,1-8H3,(H2,59,69)/b22-17-,37-31+,46-18+.
What are the key properties of 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide?
2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide has a molecular weight of 968.28 g/mol, XLogP of 7.37, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6'-fluoro-5'-[[3-methyl-4-[[1-[3-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[methyl-[(1Z,3E)-3-(methylamino)-5-oxopenta-1,3-dienyl]amino]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]butanamide is sourced from PubChem (CID 177356470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).