8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C28H27F3N6O — CID 167265230

IUPAC8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCCC(Nc1cc(C(F)(F)F)ccn1)c1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C)cc2CC3)cc1
InChIInChI=1S/C28H27F3N6O/c1-3-21(34-23-15-20(10-12-33-23)28(29,30)31)17-5-7-18(8-6-17)25-24(26(32)38)27-35-22-9-4-16(2)14-19(22)11-13-37(27)36-25/h4-10,12,14-15,21,35H,3,11,13H2,1-2H3,(H2,32,38)(H,33,34)
InChIKeyMNCNELLAOMJTGW-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.23
Rot. Bonds6

About 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167265230) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167265230
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCCC(Nc1cc(C(F)(F)F)ccn1)c1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C)cc2CC3)cc1
InChIInChI=1S/C28H27F3N6O/c1-3-21(34-23-15-20(10-12-33-23)28(29,30)31)17-5-7-18(8-6-17)25-24(26(32)38)27-35-22-9-4-16(2)14-19(22)11-13-37(27)36-25/h4-10,12,14-15,21,35H,3,11,13H2,1-2H3,(H2,32,38)(H,33,34)
InChIKeyMNCNELLAOMJTGW-UHFFFAOYSA-N
XLogP6.23
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167265230) is 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is CCC(Nc1cc(C(F)(F)F)ccn1)c1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C)cc2CC3)cc1.
What is the InChIKey of 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is MNCNELLAOMJTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O/c1-3-21(34-23-15-20(10-12-33-23)28(29,30)31)17-5-7-18(8-6-17)25-24(26(32)38)27-35-22-9-4-16(2)14-19(22)11-13-37(27)36-25/h4-10,12,14-15,21,35H,3,11,13H2,1-2H3,(H2,32,38)(H,33,34).
What are the key properties of 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[4-[1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167265230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).