tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

C33H43F3N6O5 — CID 171837827

IUPACtert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(C(=O)CN3CCC[C@@H](Nc4nnc(-c5ccc(C(F)(F)F)cc5O)c5c4COC5)C3)CC2)C1
InChIInChI=1S/C33H43F3N6O5/c1-31(2,3)47-30(45)38-22-14-32(15-22)8-11-42(12-9-32)27(44)17-41-10-4-5-21(16-41)37-29-25-19-46-18-24(25)28(39-40-29)23-7-6-20(13-26(23)43)33(34,35)36/h6-7,13,21-22,43H,4-5,8-12,14-19H2,1-3H3,(H,37,40)(H,38,45)/t21-/m1/s1
InChIKeyBROCKTXXMWRRRP-OAQYLSRUSA-N
MW660.74 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate

tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 171837827) has the molecular formula C33H43F3N6O5 and a molecular weight of 660.74 g/mol. Its IUPAC name is tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
PubChem CID171837827
Molecular FormulaC33H43F3N6O5
Molecular Weight660.74 g/mol
Exact Mass660.32
IUPAC Nametert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(CCN(C(=O)CN3CCC[C@@H](Nc4nnc(-c5ccc(C(F)(F)F)cc5O)c5c4COC5)C3)CC2)C1
InChIInChI=1S/C33H43F3N6O5/c1-31(2,3)47-30(45)38-22-14-32(15-22)8-11-42(12-9-32)27(44)17-41-10-4-5-21(16-41)37-29-25-19-46-18-24(25)28(39-40-29)23-7-6-20(13-26(23)43)33(34,35)36/h6-7,13,21-22,43H,4-5,8-12,14-19H2,1-3H3,(H,37,40)(H,38,45)/t21-/m1/s1
InChIKeyBROCKTXXMWRRRP-OAQYLSRUSA-N
XLogP5.07
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 171837827) is tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(CCN(C(=O)CN3CCC[C@@H](Nc4nnc(-c5ccc(C(F)(F)F)cc5O)c5c4COC5)C3)CC2)C1.
What is the InChIKey of tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
The InChIKey is BROCKTXXMWRRRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H43F3N6O5/c1-31(2,3)47-30(45)38-22-14-32(15-22)8-11-42(12-9-32)27(44)17-41-10-4-5-21(16-41)37-29-25-19-46-18-24(25)28(39-40-29)23-7-6-20(13-26(23)43)33(34,35)36/h6-7,13,21-22,43H,4-5,8-12,14-19H2,1-3H3,(H,37,40)(H,38,45)/t21-/m1/s1.
What are the key properties of tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate?
tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 660.74 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[2-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 171837827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).