8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C31H33FN6O3 — CID 170108854

IUPAC8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCCOc1ccnc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)c(F)c2C)c1
InChIInChI=1S/C31H33FN6O3/c1-6-41-20-11-13-34-24(16-20)36-30(40)21-8-9-22(26(32)17(21)2)27-25(28(33)39)29-35-23-10-7-19(31(3,4)5)15-18(23)12-14-38(29)37-27/h7-11,13,15-16,35H,6,12,14H2,1-5H3,(H2,33,39)(H,34,36,40)
InChIKeyXAWOROSIZDNLSU-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.74
Rot. Bonds6

About 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 170108854) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID170108854
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCCOc1ccnc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)c(F)c2C)c1
InChIInChI=1S/C31H33FN6O3/c1-6-41-20-11-13-34-24(16-20)36-30(40)21-8-9-22(26(32)17(21)2)27-25(28(33)39)29-35-23-10-7-19(31(3,4)5)15-18(23)12-14-38(29)37-27/h7-11,13,15-16,35H,6,12,14H2,1-5H3,(H2,33,39)(H,34,36,40)
InChIKeyXAWOROSIZDNLSU-UHFFFAOYSA-N
XLogP5.74
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 170108854) is 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CCOc1ccnc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)c(F)c2C)c1.
What is the InChIKey of 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is XAWOROSIZDNLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-6-41-20-11-13-34-24(16-20)36-30(40)21-8-9-22(26(32)17(21)2)27-25(28(33)39)29-35-23-10-7-19(31(3,4)5)15-18(23)12-14-38(29)37-27/h7-11,13,15-16,35H,6,12,14H2,1-5H3,(H2,33,39)(H,34,36,40).
What are the key properties of 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 170108854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).