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

C27H28N8O2S — CID 146441614

IUPACN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3(C)COC3)s2)CC1
InChIInChI=1S/C27H28N8O2S/c1-16(36)31-19-5-3-18(4-6-19)25-33-34-26(38-25)21-13-29-23(10-22(21)32-27(2)14-37-15-27)24-8-7-20-9-17(11-28)12-30-35(20)24/h7-10,12-13,18-19H,3-6,14-15H2,1-2H3,(H,29,32)(H,31,36)
InChIKeyVZJXBJKRFMHFIC-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.15
Rot. Bonds6

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

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (PubChem CID 146441614) has the molecular formula C27H28N8O2S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)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-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
PubChem CID146441614
Molecular FormulaC27H28N8O2S
Molecular Weight528.64 g/mol
Exact Mass528.21
IUPAC NameN-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3(C)COC3)s2)CC1
InChIInChI=1S/C27H28N8O2S/c1-16(36)31-19-5-3-18(4-6-19)25-33-34-26(38-25)21-13-29-23(10-22(21)32-27(2)14-37-15-27)24-8-7-20-9-17(11-28)12-30-35(20)24/h7-10,12-13,18-19H,3-6,14-15H2,1-2H3,(H,29,32)(H,31,36)
InChIKeyVZJXBJKRFMHFIC-UHFFFAOYSA-N
XLogP4.15
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
Methyl (((1R,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-((1r,4R)-4-(cyclopropanecarboxamido)cyclohexyl)-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 146367201
Methyl (((1r,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyl-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 146367213
US11046686, Example 16
CID 146382226
US11046686, Example 6
CID 146382288
US11046686, Example 25
CID 146382312
US11046686, Example 5
CID 146382355
US11046686, Example 30
CID 146382409
US11046686, Example 31
CID 146382445
US11046686, Example 26
CID 146382452
US11046686, Example 24
CID 146441323

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)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-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (CID 146441614) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)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-[(3-methyloxetan-3-yl)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-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3(C)COC3)s2)CC1.
What is the InChIKey of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
The InChIKey is VZJXBJKRFMHFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2S/c1-16(36)31-19-5-3-18(4-6-19)25-33-34-26(38-25)21-13-29-23(10-22(21)32-27(2)14-37-15-27)24-8-7-20-9-17(11-28)12-30-35(20)24/h7-10,12-13,18-19H,3-6,14-15H2,1-2H3,(H,29,32)(H,31,36).
What are the key properties of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide?
N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 528.64 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3-methyloxetan-3-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 146441614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).