2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C24H21FN6O2S — CID 167151790

IUPAC2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4nccs4)c(C)c3F)c(C(N)=O)c1N2
InChIInChI=1S/C24H21FN6O2S/c1-12-3-6-17-14(11-12)7-9-31-22(28-17)18(21(26)32)20(30-31)16-5-4-15(13(2)19(16)25)23(33)29-24-27-8-10-34-24/h3-6,8,10-11,28H,7,9H2,1-2H3,(H2,26,32)(H,27,29,33)
InChIKeyUECXXCTZHBBSON-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.41
Rot. Bonds4

About 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151790) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151790
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4nccs4)c(C)c3F)c(C(N)=O)c1N2
InChIInChI=1S/C24H21FN6O2S/c1-12-3-6-17-14(11-12)7-9-31-22(28-17)18(21(26)32)20(30-31)16-5-4-15(13(2)19(16)25)23(33)29-24-27-8-10-34-24/h3-6,8,10-11,28H,7,9H2,1-2H3,(H2,26,32)(H,27,29,33)
InChIKeyUECXXCTZHBBSON-UHFFFAOYSA-N
XLogP4.41
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151790) is 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1ccc2c(c1)CCn1nc(-c3ccc(C(=O)Nc4nccs4)c(C)c3F)c(C(N)=O)c1N2.
What is the InChIKey of 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is UECXXCTZHBBSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-12-3-6-17-14(11-12)7-9-31-22(28-17)18(21(26)32)20(30-31)16-5-4-15(13(2)19(16)25)23(33)29-24-27-8-10-34-24/h3-6,8,10-11,28H,7,9H2,1-2H3,(H2,26,32)(H,27,29,33).
What are the key properties of 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).