5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide

C47H54F2N12O4S — CID 166987099

About 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide

5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 166987099) has the molecular formula C47H54F2N12O4S and a molecular weight of 921.09 g/mol. Its IUPAC name is 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 166987099
• Molecular Formula: C47H54F2N12O4S
• Molecular Weight: 921.09 g/mol
• Exact Mass: 920.41
• IUPAC Name: 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)c2cnc(C(=O)N3CCC(c4cc(Nc5cnccn5)nc(N5CCC(F)(F)C5)c4)CC3)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H54F2N12O4S/c1-28(30-8-10-32(11-9-30)40-29(2)54-27-66-40)55-43(63)36-7-6-17-61(36)45(65)41(46(3,4)5)58-42(62)34-23-53-35(24-52-34)44(64)59-18-12-31(13-19-59)33-21-37(56-38-25-50-15-16-51-38)57-39(22-33)60-20-14-47(48,49)26-60/h8-11,15-16,21-25,27-28,31,36,41H,6-7,12-14,17-20,26H2,1-5H3,(H,55,63)(H,58,62)(H,51,56,57)
• InChIKey: CQMFHESDVZRDJI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 191.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.09
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 166987099) is 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)c2cnc(C(=O)N3CCC(c4cc(Nc5cnccn5)nc(N5CCC(F)(F)C5)c4)CC3)cn2)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is CQMFHESDVZRDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N12O4S/c1-28(30-8-10-32(11-9-30)40-29(2)54-27-66-40)55-43(63)36-7-6-17-61(36)45(65)41(46(3,4)5)58-42(62)34-23-53-35(24-52-34)44(64)59-18-12-31(13-19-59)33-21-37(56-38-25-50-15-16-51-38)57-39(22-33)60-20-14-47(48,49)26-60/h8-11,15-16,21-25,27-28,31,36,41H,6-7,12-14,17-20,26H2,1-5H3,(H,55,63)(H,58,62)(H,51,56,57).

What are the key properties of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide?

5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 921.09 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-1-carbonyl]-N-[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166987099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).