7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H22N8O2S — CID 146382226

IUPAC7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1
InChIInChI=1S/C23H22N8O2S/c1-13(2)27-18-8-19(20-4-3-15-7-14(9-24)10-26-31(15)20)25-11-17(18)21-28-29-22(34-21)23(33)30-6-5-16(32)12-30/h3-4,7-8,10-11,13,16,32H,5-6,12H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyGXJFXFPBTCVOEM-INIZCTEOSA-N
MW474.55 g/mol
LogP2.81
Rot. Bonds5

About 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382226) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382226
Molecular FormulaC23H22N8O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1
InChIInChI=1S/C23H22N8O2S/c1-13(2)27-18-8-19(20-4-3-15-7-14(9-24)10-26-31(15)20)25-11-17(18)21-28-29-22(34-21)23(33)30-6-5-16(32)12-30/h3-4,7-8,10-11,13,16,32H,5-6,12H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyGXJFXFPBTCVOEM-INIZCTEOSA-N
XLogP2.81
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Related Compounds

US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
US11046686, Example 6
CID 146382288
US11046686, Example 25
CID 146382312
US11046686, Example 5
CID 146382355
US11046686, Example 31
CID 146382445
US11046686, Example 26
CID 146382452
US11046686, Example 24
CID 146441323
US11046686, Example 21
CID 146441339
US11046686, Example 22
CID 146441357
US11046686, Example 15
CID 146441471
US11046686, Example 11
CID 146441533

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382226) is 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CC[C@H](O)C2)s1.
What is the InChIKey of 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is GXJFXFPBTCVOEM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-13(2)27-18-8-19(20-4-3-15-7-14(9-24)10-26-31(15)20)25-11-17(18)21-28-29-22(34-21)23(33)30-6-5-16(32)12-30/h3-4,7-8,10-11,13,16,32H,5-6,12H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 474.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).