2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C30H31FN8O2 — CID 170553204

IUPAC2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCNCC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C30H31FN8O2/c1-17-4-3-5-24(34-17)36-30(41)21-7-8-22(26(31)18(21)2)27-25(28(32)40)29-35-23-9-6-20(38-14-11-33-12-15-38)16-19(23)10-13-39(29)37-27/h3-9,16,33,35H,10-15H2,1-2H3,(H2,32,40)(H,34,36,41)
InChIKeyQUDHBYVWAXFMFP-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.76
Rot. Bonds5

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

2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 170553204) has the molecular formula C30H31FN8O2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID170553204
Molecular FormulaC30H31FN8O2
Molecular Weight554.63 g/mol
Exact Mass554.26
IUPAC Name2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCNCC5)cc3CC4)c(F)c2C)n1
InChIInChI=1S/C30H31FN8O2/c1-17-4-3-5-24(34-17)36-30(41)21-7-8-22(26(31)18(21)2)27-25(28(32)40)29-35-23-9-6-20(38-14-11-33-12-15-38)16-19(23)10-13-39(29)37-27/h3-9,16,33,35H,10-15H2,1-2H3,(H2,32,40)(H,34,36,41)
InChIKeyQUDHBYVWAXFMFP-UHFFFAOYSA-N
XLogP3.76
TPSA130.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 170553204) is 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-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-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1cccc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCNCC5)cc3CC4)c(F)c2C)n1.
What is the InChIKey of 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is QUDHBYVWAXFMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O2/c1-17-4-3-5-24(34-17)36-30(41)21-7-8-22(26(31)18(21)2)27-25(28(32)40)29-35-23-9-6-20(38-14-11-33-12-15-38)16-19(23)10-13-39(29)37-27/h3-9,16,33,35H,10-15H2,1-2H3,(H2,32,40)(H,34,36,41).
What are the key properties of 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 3.76, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-methyl-4-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 170553204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).