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

C29H30N10O2S — CID 166499498

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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3NC(=O)C(C)(C)O)s1
InChIInChI=1S/C29H30N10O2S/c1-16(10-30)34-22-9-23(24-7-6-20-8-17(11-31)12-33-39(20)24)32-13-21(22)26-36-37-28(42-26)38-14-18-4-5-19(15-38)25(18)35-27(40)29(2,3)41/h6-9,12-13,16,18-19,25,41H,4-5,14-15H2,1-3H3,(H,32,34)(H,35,40)/t16-,18?,19?,25?/m1/s1
InChIKeyBUAFDJWSSBMRHT-LTNMPDNISA-N
MW582.69 g/mol
LogP3.21
Rot. Bonds7

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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide

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 (PubChem CID 166499498) has the molecular formula C29H30N10O2S and a molecular weight of 582.69 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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide.

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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide
PubChem CID166499498
Molecular FormulaC29H30N10O2S
Molecular Weight582.69 g/mol
Exact Mass582.23
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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3NC(=O)C(C)(C)O)s1
InChIInChI=1S/C29H30N10O2S/c1-16(10-30)34-22-9-23(24-7-6-20-8-17(11-31)12-33-39(20)24)32-13-21(22)26-36-37-28(42-26)38-14-18-4-5-19(15-38)25(18)35-27(40)29(2,3)41/h6-9,12-13,16,18-19,25,41H,4-5,14-15H2,1-3H3,(H,32,34)(H,35,40)/t16-,18?,19?,25?/m1/s1
InChIKeyBUAFDJWSSBMRHT-LTNMPDNISA-N
XLogP3.21
TPSA168.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide 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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide?
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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide (CID 166499498) 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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide.
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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide?
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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide is C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3NC(=O)C(C)(C)O)s1.
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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is BUAFDJWSSBMRHT-LTNMPDNISA-N. The full InChI is InChI=1S/C29H30N10O2S/c1-16(10-30)34-22-9-23(24-7-6-20-8-17(11-31)12-33-39(20)24)32-13-21(22)26-36-37-28(42-26)38-14-18-4-5-19(15-38)25(18)35-27(40)29(2,3)41/h6-9,12-13,16,18-19,25,41H,4-5,14-15H2,1-3H3,(H,32,34)(H,35,40)/t16-,18?,19?,25?/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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide?
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 has a molecular weight of 582.69 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 12 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]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 166499498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).