2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide

C24H25F5N6O4S — CID 162759806

IUPAC2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide
SMILESCc1nc(C(=O)NCC(F)F)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C24H25F5N6O4S/c1-12-18(40-22(32-12)21(38)31-10-16(25)26)20(37)30-9-15(24(27,28)29)19(36)33-17-14-6-3-2-5-13(14)11-34-7-4-8-35(34)23(17)39/h2-3,5-6,15-17H,4,7-11H2,1H3,(H,30,37)(H,31,38)(H,33,36)/t15-,17+/m1/s1
InChIKeyYUVPQGFDAYKZCY-WBVHZDCISA-N
MW588.56 g/mol
LogP2.18
Rot. Bonds8

About 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide

2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide (PubChem CID 162759806) has the molecular formula C24H25F5N6O4S and a molecular weight of 588.56 g/mol. Its IUPAC name is 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide
PubChem CID162759806
Molecular FormulaC24H25F5N6O4S
Molecular Weight588.56 g/mol
Exact Mass588.16
IUPAC Name2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide
SMILESCc1nc(C(=O)NCC(F)F)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C24H25F5N6O4S/c1-12-18(40-22(32-12)21(38)31-10-16(25)26)20(37)30-9-15(24(27,28)29)19(36)33-17-14-6-3-2-5-13(14)11-34-7-4-8-35(34)23(17)39/h2-3,5-6,15-17H,4,7-11H2,1H3,(H,30,37)(H,31,38)(H,33,36)/t15-,17+/m1/s1
InChIKeyYUVPQGFDAYKZCY-WBVHZDCISA-N
XLogP2.18
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide with MolForge

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Related Compounds

2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide
CID 170520195
5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide
CID 176865996
5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide
CID 176866003
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N-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
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4-methyl-N-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
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N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide (CID 162759806) is 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide is Cc1nc(C(=O)NCC(F)F)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide?
The InChIKey is YUVPQGFDAYKZCY-WBVHZDCISA-N. The full InChI is InChI=1S/C24H25F5N6O4S/c1-12-18(40-22(32-12)21(38)31-10-16(25)26)20(37)30-9-15(24(27,28)29)19(36)33-17-14-6-3-2-5-13(14)11-34-7-4-8-35(34)23(17)39/h2-3,5-6,15-17H,4,7-11H2,1H3,(H,30,37)(H,31,38)(H,33,36)/t15-,17+/m1/s1.
What are the key properties of 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide?
2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide has a molecular weight of 588.56 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-difluoroethyl)-4-methyl-5-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-2,5-dicarboxamide is sourced from PubChem (CID 162759806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).