1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H64F5N9O4S — CID 166987068

IUPAC1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)CCCCCCC(=O)N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C51H64F5N9O4S/c1-32(34-14-16-36(17-15-34)45-33(2)58-31-70-45)59-47(68)39-11-10-23-65(39)48(69)46(49(3,4)5)62-43(66)12-8-6-7-9-13-44(67)63-24-19-35(20-25-63)37-27-41(60-40-29-38(18-22-57-40)51(54,55)56)61-42(28-37)64-26-21-50(52,53)30-64/h14-18,22,27-29,31-32,35,39,46H,6-13,19-21,23-26,30H2,1-5H3,(H,59,68)(H,62,66)(H,57,60,61)
InChIKeyTYHAZEYZYMNBRX-UHFFFAOYSA-N
MW994.19 g/mol
LogP9.96
Rot. Bonds17

About 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166987068) has the molecular formula C51H64F5N9O4S and a molecular weight of 994.19 g/mol. Its IUPAC name is 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166987068
Molecular FormulaC51H64F5N9O4S
Molecular Weight994.19 g/mol
Exact Mass993.47
IUPAC Name1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)CCCCCCC(=O)N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C51H64F5N9O4S/c1-32(34-14-16-36(17-15-34)45-33(2)58-31-70-45)59-47(68)39-11-10-23-65(39)48(69)46(49(3,4)5)62-43(66)12-8-6-7-9-13-44(67)63-24-19-35(20-25-63)37-27-41(60-40-29-38(18-22-57-40)51(54,55)56)61-42(28-37)64-26-21-50(52,53)30-64/h14-18,22,27-29,31-32,35,39,46H,6-13,19-21,23-26,30H2,1-5H3,(H,59,68)(H,62,66)(H,57,60,61)
InChIKeyTYHAZEYZYMNBRX-UHFFFAOYSA-N
XLogP9.96
TPSA152.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.19
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166987068) is 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)CCCCCCC(=O)N2CCC(c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is TYHAZEYZYMNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64F5N9O4S/c1-32(34-14-16-36(17-15-34)45-33(2)58-31-70-45)59-47(68)39-11-10-23-65(39)48(69)46(49(3,4)5)62-43(66)12-8-6-7-9-13-44(67)63-24-19-35(20-25-63)37-27-41(60-40-29-38(18-22-57-40)51(54,55)56)61-42(28-37)64-26-21-50(52,53)30-64/h14-18,22,27-29,31-32,35,39,46H,6-13,19-21,23-26,30H2,1-5H3,(H,59,68)(H,62,66)(H,57,60,61).
What are the key properties of 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 994.19 g/mol, XLogP of 9.96, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166987068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).