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

C50H52F2N12O5S — CID 170156450

About (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 170156450) has the molecular formula C50H52F2N12O5S and a molecular weight of 971.11 g/mol. Its IUPAC name is (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 170156450
• Molecular Formula: C50H52F2N12O5S
• Molecular Weight: 971.11 g/mol
• Exact Mass: 970.39
• IUPAC Name: (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CC(=O)N2CC(C(c3ccccc3)n3cc(NC(=O)c4n[nH]c5c4C[C@H]4C(F)(F)[C@@]4(C)C5)cn3)C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2ccc(C#N)n2)cc1
• InChI: InChI=1S/C50H52F2N12O5S/c1-27(2)43(63-15-14-33(20-53)60-63)48(69)62-25-35(65)16-39(62)46(67)57-37(29-10-12-31(13-11-29)45-28(3)54-26-70-45)18-41(66)61-22-32(23-61)44(30-8-6-5-7-9-30)64-24-34(21-55-64)56-47(68)42-36-17-40-49(4,50(40,51)52)19-38(36)58-59-42/h5-15,21,24,26-27,32,35,37,39-40,43-44,65H,16-19,22-23,25H2,1-4H3,(H,56,68)(H,57,67)(H,58,59)/t35-,37?,39+,40-,43?,44?,49+/m1/s1
• InChIKey: UOWRCXPNGGLYKF-XNNOIZFGSA-N
• XLogP: 5.88
• TPSA: 220.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.11
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The IUPAC name of (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 170156450) is (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is Cc1ncsc1-c1ccc(C(CC(=O)N2CC(C(c3ccccc3)n3cc(NC(=O)c4n[nH]c5c4C[C@H]4C(F)(F)[C@@]4(C)C5)cn3)C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2ccc(C#N)n2)cc1.

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

The InChIKey is UOWRCXPNGGLYKF-XNNOIZFGSA-N. The full InChI is InChI=1S/C50H52F2N12O5S/c1-27(2)43(63-15-14-33(20-53)60-63)48(69)62-25-35(65)16-39(62)46(67)57-37(29-10-12-31(13-11-29)45-28(3)54-26-70-45)18-41(66)61-22-32(23-61)44(30-8-6-5-7-9-30)64-24-34(21-55-64)56-47(68)42-36-17-40-49(4,50(40,51)52)19-38(36)58-59-42/h5-15,21,24,26-27,32,35,37,39-40,43-44,65H,16-19,22-23,25H2,1-4H3,(H,56,68)(H,57,67)(H,58,59)/t35-,37?,39+,40-,43?,44?,49+/m1/s1.

What are the key properties of (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

(4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 971.11 g/mol, XLogP of 5.88, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS)-N-[1-[[1-[3-[[(2S,4R)-1-[2-(3-cyanopyrazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 170156450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).