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N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155860236

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(CC2CC2)CCC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-22-11-14(8-20-22)18(26)19-9-15-7-17(25)24-6-2-5-23(10-13-3-4-13)12-16(24)21-15;3-2(4,5)1(6)7/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,26);(H,6,7)
InChIKeyCCTRQYXDDRDIPR-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.16
Rot. Bonds5

About N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860236) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155860236
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC NameN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(CC2CC2)CCC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c1-22-11-14(8-20-22)18(26)19-9-15-7-17(25)24-6-2-5-23(10-13-3-4-13)12-16(24)21-15;3-2(4,5)1(6)7/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,26);(H,6,7)
InChIKeyCCTRQYXDDRDIPR-UHFFFAOYSA-N
XLogP1.16
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155860236) is N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(CC2CC2)CCC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CCTRQYXDDRDIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-22-11-14(8-20-22)18(26)19-9-15-7-17(25)24-6-2-5-23(10-13-3-4-13)12-16(24)21-15;3-2(4,5)1(6)7/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,26);(H,6,7).
What are the key properties of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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