5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide

C19H14ClF2N5O — CID 163404775

IUPAC5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide
SMILESO=C(NCCF)c1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C19H14ClF2N5O/c20-12-2-1-3-13(22)16(12)18-25-14-5-4-10(19(28)23-7-6-21)8-11(14)17-15(26-18)9-24-27-17/h1-5,8-9H,6-7H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyUEIXNPZVYPIGQV-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.07
Rot. Bonds4

About 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide

5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide (PubChem CID 163404775) has the molecular formula C19H14ClF2N5O and a molecular weight of 401.80 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide
PubChem CID163404775
Molecular FormulaC19H14ClF2N5O
Molecular Weight401.80 g/mol
Exact Mass401.09
IUPAC Name5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide
SMILESO=C(NCCF)c1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C19H14ClF2N5O/c20-12-2-1-3-13(22)16(12)18-25-14-5-4-10(19(28)23-7-6-21)8-11(14)17-15(26-18)9-24-27-17/h1-5,8-9H,6-7H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyUEIXNPZVYPIGQV-UHFFFAOYSA-N
XLogP4.07
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide (CID 163404775) is 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide is O=C(NCCF)c1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide?
The InChIKey is UEIXNPZVYPIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O/c20-12-2-1-3-13(22)16(12)18-25-14-5-4-10(19(28)23-7-6-21)8-11(14)17-15(26-18)9-24-27-17/h1-5,8-9H,6-7H2,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide?
5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide has a molecular weight of 401.80 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide is sourced from PubChem (CID 163404775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).