1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N6O4 — CID 154884584

IUPAC1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1n[nH]c(C)c1CCCN1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.2C2HF3O2/c1-14-16(15(2)21-20-14)6-3-9-22-10-5-11-23(13-12-22)17-18-7-4-8-19-17;2*3-2(4,5)1(6)7/h4,7-8H,3,5-6,9-13H2,1-2H3,(H,20,21);2*(H,6,7)
InChIKeyNHGTUGNSWCRXLW-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.23
Rot. Bonds5

About 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)

1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884584) has the molecular formula C21H28F6N6O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154884584
Molecular FormulaC21H28F6N6O4
Molecular Weight542.48 g/mol
Exact Mass542.21
IUPAC Name1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1n[nH]c(C)c1CCCN1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.2C2HF3O2/c1-14-16(15(2)21-20-14)6-3-9-22-10-5-11-23(13-12-22)17-18-7-4-8-19-17;2*3-2(4,5)1(6)7/h4,7-8H,3,5-6,9-13H2,1-2H3,(H,20,21);2*(H,6,7)
InChIKeyNHGTUGNSWCRXLW-UHFFFAOYSA-N
XLogP3.23
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) (CID 154884584) is 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is Cc1n[nH]c(C)c1CCCN1CCCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NHGTUGNSWCRXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.2C2HF3O2/c1-14-16(15(2)21-20-14)6-3-9-22-10-5-11-23(13-12-22)17-18-7-4-8-19-17;2*3-2(4,5)1(6)7/h4,7-8H,3,5-6,9-13H2,1-2H3,(H,20,21);2*(H,6,7).
What are the key properties of 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)?
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).