(2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H48F2N10O5S — CID 177281785

About (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177281785) has the molecular formula C48H48F2N10O5S and a molecular weight of 915.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177281785
• Molecular Formula: C48H48F2N10O5S
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.35
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(-c3cnc(N4CC[C@H](c5cc6nnc(-c7cc(F)cc(F)c7O)cc6n5C5CC5)C4)nc3)no2)C(C)C)cc1
• InChI: InChI=1S/C48H48F2N10O5S/c1-24(2)43(47(64)59-22-33(61)15-41(59)46(63)54-25(3)27-5-7-28(8-6-27)45-26(4)53-23-66-45)42-18-36(57-65-42)30-19-51-48(52-20-30)58-12-11-29(21-58)39-17-38-40(60(39)32-9-10-32)16-37(55-56-38)34-13-31(49)14-35(50)44(34)62/h5-8,13-14,16-20,23-25,29,32-33,41,43,61-62H,9-12,15,21-22H2,1-4H3,(H,54,63)/t25-,29-,33+,41-,43+/m0/s1
• InChIKey: MVIMUHIBBBJUCP-OYEICUAASA-N
• XLogP: 7.87
• TPSA: 188.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.04
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177281785) is (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(-c3cnc(N4CC[C@H](c5cc6nnc(-c7cc(F)cc(F)c7O)cc6n5C5CC5)C4)nc3)no2)C(C)C)cc1.

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

The InChIKey is MVIMUHIBBBJUCP-OYEICUAASA-N. The full InChI is InChI=1S/C48H48F2N10O5S/c1-24(2)43(47(64)59-22-33(61)15-41(59)46(63)54-25(3)27-5-7-28(8-6-27)45-26(4)53-23-66-45)42-18-36(57-65-42)30-19-51-48(52-20-30)58-12-11-29(21-58)39-17-38-40(60(39)32-9-10-32)16-37(55-56-38)34-13-31(49)14-35(50)44(34)62/h5-8,13-14,16-20,23-25,29,32-33,41,43,61-62H,9-12,15,21-22H2,1-4H3,(H,54,63)/t25-,29-,33+,41-,43+/m0/s1.

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

(2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 915.04 g/mol, XLogP of 7.87, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[(3S)-3-[5-cyclopropyl-3-(3,5-difluoro-2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177281785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).