tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C36H41FN10O5 — CID 121254691

IUPACtert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nn(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)nc2)CC1
InChIInChI=1S/C36H41FN10O5/c1-35(2,3)22-15-21-17-41-47(33(50)29(21)26(37)16-22)32-25(20-48)27(9-10-39-32)46-19-24(30(38)49)31(43-46)42-28-8-7-23(18-40-28)44-11-13-45(14-12-44)34(51)52-36(4,5)6/h7-10,15-19,48H,11-14,20H2,1-6H3,(H2,38,49)(H,40,42,43)
InChIKeyLNVSUCQBNXXACW-UHFFFAOYSA-N
MW712.79 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 121254691) has the molecular formula C36H41FN10O5 and a molecular weight of 712.79 g/mol. Its IUPAC name is tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID121254691
Molecular FormulaC36H41FN10O5
Molecular Weight712.79 g/mol
Exact Mass712.32
IUPAC Nametert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nn(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)nc2)CC1
InChIInChI=1S/C36H41FN10O5/c1-35(2,3)22-15-21-17-41-47(33(50)29(21)26(37)16-22)32-25(20-48)27(9-10-39-32)46-19-24(30(38)49)31(43-46)42-28-8-7-23(18-40-28)44-11-13-45(14-12-44)34(51)52-36(4,5)6/h7-10,15-19,48H,11-14,20H2,1-6H3,(H2,38,49)(H,40,42,43)
InChIKeyLNVSUCQBNXXACW-UHFFFAOYSA-N
XLogP4.19
TPSA186.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 121254691) is tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nn(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cc3C(N)=O)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LNVSUCQBNXXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN10O5/c1-35(2,3)22-15-21-17-41-47(33(50)29(21)26(37)16-22)32-25(20-48)27(9-10-39-32)46-19-24(30(38)49)31(43-46)42-28-8-7-23(18-40-28)44-11-13-45(14-12-44)34(51)52-36(4,5)6/h7-10,15-19,48H,11-14,20H2,1-6H3,(H2,38,49)(H,40,42,43).
What are the key properties of tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 712.79 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-carbamoylpyrazol-3-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 121254691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).