(4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C57H71F2N11O6S — CID 170156083

About (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 170156083) has the molecular formula C57H71F2N11O6S and a molecular weight of 1076.33 g/mol. Its IUPAC name is (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 170156083
• Molecular Formula: C57H71F2N11O6S
• Molecular Weight: 1076.33 g/mol
• Exact Mass: 1075.53
• IUPAC Name: (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCN2CCC(CCC(=O)N3CC(C(c4ccccc4)n4cc(NC(=O)c5n[nH]c6c5C[C@@H]5C(F)(F)[C@]5(C)C6)cn4)C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H71F2N11O6S/c1-33(36-13-15-38(16-14-36)50-34(2)60-32-77-50)62-52(74)44-24-41(71)31-69(44)54(76)51(55(3,4)5)64-46(72)20-23-67-21-18-35(19-22-67)12-17-47(73)68-28-39(29-68)49(37-10-8-7-9-11-37)70-30-40(27-61-70)63-53(75)48-42-25-45-56(6,57(45,58)59)26-43(42)65-66-48/h7-11,13-16,27,30,32-33,35,39,41,44-45,49,51,71H,12,17-26,28-29,31H2,1-6H3,(H,62,74)(H,63,75)(H,64,72)(H,65,66)/t33?,41-,44+,45+,49?,51?,56-/m1/s1
• InChIKey: JFZCYOMFZVOXTP-JPWVIIPBSA-N
• XLogP: 6.96
• TPSA: 210.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.33
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The IUPAC name of (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 170156083) is (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCN2CCC(CCC(=O)N3CC(C(c4ccccc4)n4cc(NC(=O)c5n[nH]c6c5C[C@@H]5C(F)(F)[C@]5(C)C6)cn4)C3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is JFZCYOMFZVOXTP-JPWVIIPBSA-N. The full InChI is InChI=1S/C57H71F2N11O6S/c1-33(36-13-15-38(16-14-36)50-34(2)60-32-77-50)62-52(74)44-24-41(71)31-69(44)54(76)51(55(3,4)5)64-46(72)20-23-67-21-18-35(19-22-67)12-17-47(73)68-28-39(29-68)49(37-10-8-7-9-11-37)70-30-40(27-61-70)63-53(75)48-42-25-45-56(6,57(45,58)59)26-43(42)65-66-48/h7-11,13-16,27,30,32-33,35,39,41,44-45,49,51,71H,12,17-26,28-29,31H2,1-6H3,(H,62,74)(H,63,75)(H,64,72)(H,65,66)/t33?,41-,44+,45+,49?,51?,56-/m1/s1.

What are the key properties of (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

(4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 1076.33 g/mol, XLogP of 6.96, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-5,5-difluoro-N-[1-[[1-[3-[1-[3-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]piperidin-4-yl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 170156083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).