N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H21F6N7O4S — CID 155852985

IUPACN-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(Cc3nccs3)Cc3ccnn3C2)nc1
InChIInChI=1S/C16H19N7S.2C2HF3O2/c1-3-18-16(19-4-1)20-8-13-9-22(12-15-17-6-7-24-15)11-14-2-5-21-23(14)10-13;2*3-2(4,5)1(6)7/h1-7,13H,8-12H2,(H,18,19,20);2*(H,6,7)
InChIKeyUEUBMIAXUHEGIK-UHFFFAOYSA-N
MW569.49 g/mol
LogP3.14
Rot. Bonds5

About N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852985) has the molecular formula C20H21F6N7O4S and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852985
Molecular FormulaC20H21F6N7O4S
Molecular Weight569.49 g/mol
Exact Mass569.13
IUPAC NameN-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(Cc3nccs3)Cc3ccnn3C2)nc1
InChIInChI=1S/C16H19N7S.2C2HF3O2/c1-3-18-16(19-4-1)20-8-13-9-22(12-15-17-6-7-24-15)11-14-2-5-21-23(14)10-13;2*3-2(4,5)1(6)7/h1-7,13H,8-12H2,(H,18,19,20);2*(H,6,7)
InChIKeyUEUBMIAXUHEGIK-UHFFFAOYSA-N
XLogP3.14
TPSA146.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155852985) is N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCC2CN(Cc3nccs3)Cc3ccnn3C2)nc1.
What is the InChIKey of N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UEUBMIAXUHEGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S.2C2HF3O2/c1-3-18-16(19-4-1)20-8-13-9-22(12-15-17-6-7-24-15)11-14-2-5-21-23(14)10-13;2*3-2(4,5)1(6)7/h1-7,13H,8-12H2,(H,18,19,20);2*(H,6,7).
What are the key properties of N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-thiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).