N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide

C27H29N9O2S — CID 146441411

IUPACN-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide
SMILESCC(=O)NC1[C@@H]2COC[C@H]1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s1)C2
InChIInChI=1S/C27H29N9O2S/c1-15(2)31-22-7-23(24-5-4-20-6-17(8-28)9-30-36(20)24)29-10-21(22)26-33-34-27(39-26)35-11-18-13-38-14-19(12-35)25(18)32-16(3)37/h4-7,9-10,15,18-19,25H,11-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25?
InChIKeyACVDKCMQYSENFM-OOEJVQDLSA-N
MW543.66 g/mol
LogP3.19
Rot. Bonds6

About N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide

N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide (PubChem CID 146441411) has the molecular formula C27H29N9O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide
PubChem CID146441411
Molecular FormulaC27H29N9O2S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC NameN-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide
SMILESCC(=O)NC1[C@@H]2COC[C@H]1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s1)C2
InChIInChI=1S/C27H29N9O2S/c1-15(2)31-22-7-23(24-5-4-20-6-17(8-28)9-30-36(20)24)29-10-21(22)26-33-34-27(39-26)35-11-18-13-38-14-19(12-35)25(18)32-16(3)37/h4-7,9-10,15,18-19,25H,11-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25?
InChIKeyACVDKCMQYSENFM-OOEJVQDLSA-N
XLogP3.19
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide with MolForge

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Related Compounds

7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
CID 153404899
7-[5-[5-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
CID 146441394
7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441354
7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 166499513
7-[5-[5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441629
1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide
CID 153459328
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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide
CID 166499498
7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 166499465
7-[5-[5-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441353
methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
CID 165001504
5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide
CID 156836926
7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441372

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide?
The IUPAC name of N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide (CID 146441411) is N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide.
What is the SMILES notation for N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide?
The canonical SMILES for N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide is CC(=O)NC1[C@@H]2COC[C@H]1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s1)C2.
What is the InChIKey of N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide?
The InChIKey is ACVDKCMQYSENFM-OOEJVQDLSA-N. The full InChI is InChI=1S/C27H29N9O2S/c1-15(2)31-22-7-23(24-5-4-20-6-17(8-28)9-30-36(20)24)29-10-21(22)26-33-34-27(39-26)35-11-18-13-38-14-19(12-35)25(18)32-16(3)37/h4-7,9-10,15,18-19,25H,11-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25?.
What are the key properties of N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide?
N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide has a molecular weight of 543.66 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide is sourced from PubChem (CID 146441411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).