4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O4 — CID 118745871

IUPAC4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5.2C2HF3O2/c1-15-3-6-17-14-21(13-16-4-5-16)9-10-22(18(17)20-15)11-12-23-8-2-7-19-23;2*3-2(4,5)1(6)7/h2-3,6-8,16H,4-5,9-14H2,1H3;2*(H,6,7)
InChIKeyZUWGTZWPUYZZQP-UHFFFAOYSA-N
MW539.48 g/mol
LogP3.59
Rot. Bonds5

About 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745871) has the molecular formula C22H27F6N5O4 and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745871
Molecular FormulaC22H27F6N5O4
Molecular Weight539.48 g/mol
Exact Mass539.20
IUPAC Name4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5.2C2HF3O2/c1-15-3-6-17-14-21(13-16-4-5-16)9-10-22(18(17)20-15)11-12-23-8-2-7-19-23;2*3-2(4,5)1(6)7/h2-3,6-8,16H,4-5,9-14H2,1H3;2*(H,6,7)
InChIKeyZUWGTZWPUYZZQP-UHFFFAOYSA-N
XLogP3.59
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745871) is 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(CCn1cccn1)CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZUWGTZWPUYZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.2C2HF3O2/c1-15-3-6-17-14-21(13-16-4-5-16)9-10-22(18(17)20-15)11-12-23-8-2-7-19-23;2*3-2(4,5)1(6)7/h2-3,6-8,16H,4-5,9-14H2,1H3;2*(H,6,7).
What are the key properties of 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).