[(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate

C29H33N9O3S — CID 175582582

IUPAC[(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCC[C@@H]2COC(=O)NC(C)(C)C)s1
InChIInChI=1S/C29H33N9O3S/c1-17(2)33-22-12-23(24-9-8-19-11-18(13-30)14-32-38(19)24)31-15-21(22)25-35-36-26(42-25)27(39)37-10-6-7-20(37)16-41-28(40)34-29(3,4)5/h8-9,11-12,14-15,17,20H,6-7,10,16H2,1-5H3,(H,31,33)(H,34,40)/t20-/m1/s1
InChIKeyOVNBFDCKWVRMKU-HXUWFJFHSA-N
MW587.71 g/mol
LogP4.74
Rot. Bonds7

About [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate

[(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate (PubChem CID 175582582) has the molecular formula C29H33N9O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate
PubChem CID175582582
Molecular FormulaC29H33N9O3S
Molecular Weight587.71 g/mol
Exact Mass587.24
IUPAC Name[(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCC[C@@H]2COC(=O)NC(C)(C)C)s1
InChIInChI=1S/C29H33N9O3S/c1-17(2)33-22-12-23(24-9-8-19-11-18(13-30)14-32-38(19)24)31-15-21(22)25-35-36-26(42-25)27(39)37-10-6-7-20(37)16-41-28(40)34-29(3,4)5/h8-9,11-12,14-15,17,20H,6-7,10,16H2,1-5H3,(H,31,33)(H,34,40)/t20-/m1/s1
InChIKeyOVNBFDCKWVRMKU-HXUWFJFHSA-N
XLogP4.74
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate (CID 175582582) is [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCC[C@@H]2COC(=O)NC(C)(C)C)s1.
What is the InChIKey of [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is OVNBFDCKWVRMKU-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33N9O3S/c1-17(2)33-22-12-23(24-9-8-19-11-18(13-30)14-32-38(19)24)31-15-21(22)25-35-36-26(42-25)27(39)37-10-6-7-20(37)16-41-28(40)34-29(3,4)5/h8-9,11-12,14-15,17,20H,6-7,10,16H2,1-5H3,(H,31,33)(H,34,40)/t20-/m1/s1.
What are the key properties of [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate?
[(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 587.71 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 175582582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).