(2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide

C47H48N10O5S — CID 170388318

About (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide

(2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 170388318) has the molecular formula C47H48N10O5S and a molecular weight of 865.03 g/mol. Its IUPAC name is (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
• PubChem CID: 170388318
• Molecular Formula: C47H48N10O5S
• Molecular Weight: 865.03 g/mol
• Exact Mass: 864.35
• IUPAC Name: (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
• SMILES: CCn1c(C2CCN(c3ncc(-c4cc(C(C(=O)N5CC(=O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)C)on4)cn3)CC2)cc2nnc(-c3ccccc3O)cc21
• InChI: InChI=1S/C47H48N10O5S/c1-5-56-38(20-37-39(56)19-36(52-53-37)34-8-6-7-9-41(34)59)30-14-16-55(17-15-30)47-49-23-32(24-50-47)35-21-42(62-54-35)43(27(2)3)46(61)57-25-33(58)18-40(57)45(60)48-22-29-10-12-31(13-11-29)44-28(4)51-26-63-44/h6-13,19-21,23-24,26-27,30,40,43,59H,5,14-18,22,25H2,1-4H3,(H,48,60)/t40-,43?/m0/s1
• InChIKey: CGTBGMZLBGFBNX-JPGJPTAESA-N
• XLogP: 7.31
• TPSA: 185.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.03
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (CID 170388318) is (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is CCn1c(C2CCN(c3ncc(-c4cc(C(C(=O)N5CC(=O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)C)on4)cn3)CC2)cc2nnc(-c3ccccc3O)cc21.

What is the InChIKey of (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?

The InChIKey is CGTBGMZLBGFBNX-JPGJPTAESA-N. The full InChI is InChI=1S/C47H48N10O5S/c1-5-56-38(20-37-39(56)19-36(52-53-37)34-8-6-7-9-41(34)59)30-14-16-55(17-15-30)47-49-23-32(24-50-47)35-21-42(62-54-35)43(27(2)3)46(61)57-25-33(58)18-40(57)45(60)48-22-29-10-12-31(13-11-29)44-28(4)51-26-63-44/h6-13,19-21,23-24,26-27,30,40,43,59H,5,14-18,22,25H2,1-4H3,(H,48,60)/t40-,43?/m0/s1.

What are the key properties of (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?

(2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 865.03 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-[2-[4-[5-ethyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 170388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).