(4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C51H57F3N10O7S — CID 170156366

About (4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 170156366) has the molecular formula C51H57F3N10O7S and a molecular weight of 1011.14 g/mol. Its IUPAC name is (4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 170156366
• Molecular Formula: C51H57F3N10O7S
• Molecular Weight: 1011.14 g/mol
• Exact Mass: 1010.41
• IUPAC Name: (4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)N2CC(C(c3ccccc3)n3cc(NC(=O)c4n[nH]c5c4C[C@@H]4C(F)(F)[C@]4(C)C5)cn3)C2)c1
• InChI: InChI=1S/C51H57F3N10O7S/c1-27-42(72-26-56-27)29-11-12-30(19-55-44(67)36-16-33(65)24-63(36)46(69)43(48(2,3)4)59-47(70)50(52)13-14-50)37(15-29)71-25-39(66)62-21-31(22-62)41(28-9-7-6-8-10-28)64-23-32(20-57-64)58-45(68)40-34-17-38-49(5,51(38,53)54)18-35(34)60-61-40/h6-12,15,20,23,26,31,33,36,38,41,43,65H,13-14,16-19,21-22,24-25H2,1-5H3,(H,55,67)(H,58,68)(H,59,70)(H,60,61)/t33-,36+,38+,41?,43?,49-/m1/s1
• InChIKey: RMLHUQCETYSBEG-MJGHWHKCSA-N
• XLogP: 5.40
• TPSA: 216.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.14
LogP ≤ 5	5.40
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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 170156366) is (4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)N2CC(C(c3ccccc3)n3cc(NC(=O)c4n[nH]c5c4C[C@@H]4C(F)(F)[C@]4(C)C5)cn3)C2)c1.

What is the InChIKey of (4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is RMLHUQCETYSBEG-MJGHWHKCSA-N. The full InChI is InChI=1S/C51H57F3N10O7S/c1-27-42(72-26-56-27)29-11-12-30(19-55-44(67)36-16-33(65)24-63(36)46(69)43(48(2,3)4)59-47(70)50(52)13-14-50)37(15-29)71-25-39(66)62-21-31(22-62)41(28-9-7-6-8-10-28)64-23-32(20-57-64)58-45(68)40-34-17-38-49(5,51(38,53)54)18-35(34)60-61-40/h6-12,15,20,23,26,31,33,36,38,41,43,65H,13-14,16-19,21-22,24-25H2,1-5H3,(H,55,67)(H,58,68)(H,59,70)(H,60,61)/t33-,36+,38+,41?,43?,49-/m1/s1.

What are the key properties of (4aS,5aR)-5,5-difluoro-N-[1-[[1-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 1011.14 g/mol, XLogP of 5.40, 15 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-[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 170156366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).