N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide

C28H28N10OS — CID 166499470

IUPACN-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCC(=O)NC1(C)C2CCC1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3N[C@H](C)C#N)s1)C2
InChIInChI=1S/C28H28N10OS/c1-16(10-29)33-23-9-24(25-7-6-21-8-18(11-30)12-32-38(21)25)31-13-22(23)26-35-36-27(40-26)37-14-19-4-5-20(15-37)28(19,3)34-17(2)39/h6-9,12-13,16,19-20H,4-5,14-15H2,1-3H3,(H,31,33)(H,34,39)/t16-,19?,20?,28?/m1/s1
InChIKeyPDOOWDINMRFAEI-FZUIYORJSA-N
MW552.67 g/mol
LogP3.85
Rot. Bonds6

About N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide

N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 166499470) has the molecular formula C28H28N10OS and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID166499470
Molecular FormulaC28H28N10OS
Molecular Weight552.67 g/mol
Exact Mass552.22
IUPAC NameN-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCC(=O)NC1(C)C2CCC1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3N[C@H](C)C#N)s1)C2
InChIInChI=1S/C28H28N10OS/c1-16(10-29)33-23-9-24(25-7-6-21-8-18(11-30)12-32-38(21)25)31-13-22(23)26-35-36-27(40-26)37-14-19-4-5-20(15-37)28(19,3)34-17(2)39/h6-9,12-13,16,19-20H,4-5,14-15H2,1-3H3,(H,31,33)(H,34,39)/t16-,19?,20?,28?/m1/s1
InChIKeyPDOOWDINMRFAEI-FZUIYORJSA-N
XLogP3.85
TPSA147.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 166499470) is N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide is CC(=O)NC1(C)C2CCC1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3N[C@H](C)C#N)s1)C2.
What is the InChIKey of N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is PDOOWDINMRFAEI-FZUIYORJSA-N. The full InChI is InChI=1S/C28H28N10OS/c1-16(10-29)33-23-9-24(25-7-6-21-8-18(11-30)12-32-38(21)25)31-13-22(23)26-35-36-27(40-26)37-14-19-4-5-20(15-37)28(19,3)34-17(2)39/h6-9,12-13,16,19-20H,4-5,14-15H2,1-3H3,(H,31,33)(H,34,39)/t16-,19?,20?,28?/m1/s1.
What are the key properties of N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide?
N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 552.67 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 166499470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).