N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide

C32H32F2N10O2S — CID 146441426

IUPACN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(c4nnc(C(F)F)o4)CC3)s2)CC1
InChIInChI=1S/C32H32F2N10O2S/c1-17(45)38-21-8-4-20(5-9-21)31-42-43-32(47-31)24-16-36-26(27-11-10-23-12-18(14-35)15-37-44(23)27)13-25(24)39-22-6-2-19(3-7-22)29-40-41-30(46-29)28(33)34/h10-13,15-16,19-22,28H,2-9H2,1H3,(H,36,39)(H,38,45)
InChIKeyYTFXUEGLENPSNF-UHFFFAOYSA-N
MW658.74 g/mol
LogP6.41
Rot. Bonds8

About N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (PubChem CID 146441426) has the molecular formula C32H32F2N10O2S and a molecular weight of 658.74 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
PubChem CID146441426
Molecular FormulaC32H32F2N10O2S
Molecular Weight658.74 g/mol
Exact Mass658.24
IUPAC NameN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(c4nnc(C(F)F)o4)CC3)s2)CC1
InChIInChI=1S/C32H32F2N10O2S/c1-17(45)38-21-8-4-20(5-9-21)31-42-43-32(47-31)24-16-36-26(27-11-10-23-12-18(14-35)15-37-44(23)27)13-25(24)39-22-6-2-19(3-7-22)29-40-41-30(46-29)28(33)34/h10-13,15-16,19-22,28H,2-9H2,1H3,(H,36,39)(H,38,45)
InChIKeyYTFXUEGLENPSNF-UHFFFAOYSA-N
XLogP6.41
TPSA159.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (CID 146441426) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(c4nnc(C(F)F)o4)CC3)s2)CC1.
What is the InChIKey of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The InChIKey is YTFXUEGLENPSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N10O2S/c1-17(45)38-21-8-4-20(5-9-21)31-42-43-32(47-31)24-16-36-26(27-11-10-23-12-18(14-35)15-37-44(23)27)13-25(24)39-22-6-2-19(3-7-22)29-40-41-30(46-29)28(33)34/h10-13,15-16,19-22,28H,2-9H2,1H3,(H,36,39)(H,38,45).
What are the key properties of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 658.74 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 146441426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).