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

C17H21F3N6O4S — CID 155825807

IUPACN-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C15H20N6O2S.C2HF3O2/c22-24(23,14-2-3-14)20-9-12(8-18-15-16-5-1-6-17-15)10-21-13(11-20)4-7-19-21;3-2(4,5)1(6)7/h1,4-7,12,14H,2-3,8-11H2,(H,16,17,18);(H,6,7)
InChIKeyVHGLMPBIPXYCGP-UHFFFAOYSA-N
MW462.45 g/mol
LogP1.34
Rot. Bonds5

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

N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155825807) has the molecular formula C17H21F3N6O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155825807
Molecular FormulaC17H21F3N6O4S
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC NameN-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C15H20N6O2S.C2HF3O2/c22-24(23,14-2-3-14)20-9-12(8-18-15-16-5-1-6-17-15)10-21-13(11-20)4-7-19-21;3-2(4,5)1(6)7/h1,4-7,12,14H,2-3,8-11H2,(H,16,17,18);(H,6,7)
InChIKeyVHGLMPBIPXYCGP-UHFFFAOYSA-N
XLogP1.34
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155825807) is N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.
What is the InChIKey of N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VHGLMPBIPXYCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S.C2HF3O2/c22-24(23,14-2-3-14)20-9-12(8-18-15-16-5-1-6-17-15)10-21-13(11-20)4-7-19-21;3-2(4,5)1(6)7/h1,4-7,12,14H,2-3,8-11H2,(H,16,17,18);(H,6,7).
What are the key properties of N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 462.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).