4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C45H49F2N9O5 — CID 176931748

IUPAC4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCOc1cc(CCC2CCN(c3ncc(C4CCC(=O)NC4=O)cc3F)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C45H49F2N9O5/c1-53(2)45(60)37-24-35-34(23-33(41(47)42(35)50-37)29-5-4-16-55(26-29)40(58)14-19-56-20-15-49-52-56)32-9-8-28(21-38(32)61-3)7-6-27-12-17-54(18-13-27)43-36(46)22-30(25-48-43)31-10-11-39(57)51-44(31)59/h5,8-9,15,20-25,27,31,50H,4,6-7,10-14,16-19,26H2,1-3H3,(H,51,57,59)
InChIKeyNCRJCKURVVKZLE-UHFFFAOYSA-N
MW833.94 g/mol
LogP5.89
Rot. Bonds12

About 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176931748) has the molecular formula C45H49F2N9O5 and a molecular weight of 833.94 g/mol. Its IUPAC name is 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID176931748
Molecular FormulaC45H49F2N9O5
Molecular Weight833.94 g/mol
Exact Mass833.38
IUPAC Name4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCOc1cc(CCC2CCN(c3ncc(C4CCC(=O)NC4=O)cc3F)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
InChIInChI=1S/C45H49F2N9O5/c1-53(2)45(60)37-24-35-34(23-33(41(47)42(35)50-37)29-5-4-16-55(26-29)40(58)14-19-56-20-15-49-52-56)32-9-8-28(21-38(32)61-3)7-6-27-12-17-54(18-13-27)43-36(46)22-30(25-48-43)31-10-11-39(57)51-44(31)59/h5,8-9,15,20-25,27,31,50H,4,6-7,10-14,16-19,26H2,1-3H3,(H,51,57,59)
InChIKeyNCRJCKURVVKZLE-UHFFFAOYSA-N
XLogP5.89
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.94
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176931748) is 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is COc1cc(CCC2CCN(c3ncc(C4CCC(=O)NC4=O)cc3F)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12.
What is the InChIKey of 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is NCRJCKURVVKZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F2N9O5/c1-53(2)45(60)37-24-35-34(23-33(41(47)42(35)50-37)29-5-4-16-55(26-29)40(58)14-19-56-20-15-49-52-56)32-9-8-28(21-38(32)61-3)7-6-27-12-17-54(18-13-27)43-36(46)22-30(25-48-43)31-10-11-39(57)51-44(31)59/h5,8-9,15,20-25,27,31,50H,4,6-7,10-14,16-19,26H2,1-3H3,(H,51,57,59).
What are the key properties of 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 833.94 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-[5-(2,6-dioxopiperidin-3-yl)-3-fluoro-2-pyridinyl]piperidin-4-yl]ethyl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176931748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).