1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide

C29H41FN4O3S — CID 142624909

IUPAC1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1C1C=CC(C(NC(=O)C2CCCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)C(C)C)=CC1
InChIInChI=1S/C29H41FN4O3S/c1-17(2)22(19-9-11-20(12-10-19)23-18(3)31-16-38-23)32-25(35)21-8-7-15-34(21)26(36)24(28(4,5)6)33-27(37)29(30)13-14-29/h9-11,16-17,20-22,24H,7-8,12-15H2,1-6H3,(H,32,35)(H,33,37)
InChIKeyMBOKBOLOOIVGBR-UHFFFAOYSA-N
MW544.74 g/mol
LogP4.59
Rot. Bonds8

About 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 142624909) has the molecular formula C29H41FN4O3S and a molecular weight of 544.74 g/mol. Its IUPAC name is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide
PubChem CID142624909
Molecular FormulaC29H41FN4O3S
Molecular Weight544.74 g/mol
Exact Mass544.29
IUPAC Name1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1C1C=CC(C(NC(=O)C2CCCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)C(C)C)=CC1
InChIInChI=1S/C29H41FN4O3S/c1-17(2)22(19-9-11-20(12-10-19)23-18(3)31-16-38-23)32-25(35)21-8-7-15-34(21)26(36)24(28(4,5)6)33-27(37)29(30)13-14-29/h9-11,16-17,20-22,24H,7-8,12-15H2,1-6H3,(H,32,35)(H,33,37)
InChIKeyMBOKBOLOOIVGBR-UHFFFAOYSA-N
XLogP4.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide (CID 142624909) is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide is Cc1ncsc1C1C=CC(C(NC(=O)C2CCCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)C(C)C)=CC1.
What is the InChIKey of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide?
The InChIKey is MBOKBOLOOIVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O3S/c1-17(2)22(19-9-11-20(12-10-19)23-18(3)31-16-38-23)32-25(35)21-8-7-15-34(21)26(36)24(28(4,5)6)33-27(37)29(30)13-14-29/h9-11,16-17,20-22,24H,7-8,12-15H2,1-6H3,(H,32,35)(H,33,37).
What are the key properties of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide?
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142624909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).