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

C18H22F3N5O4S — CID 155844076

IUPACN-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1Cc2ccnn2CC(CNc2ccccn2)C1
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c22-24(23,15-4-5-15)20-10-13(9-18-16-3-1-2-7-17-16)11-21-14(12-20)6-8-19-21;3-2(4,5)1(6)7/h1-3,6-8,13,15H,4-5,9-12H2,(H,17,18);(H,6,7)
InChIKeyOWHAXFAEKDOEGK-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.95
Rot. Bonds5

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

N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155844076) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-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]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155844076
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC NameN-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1Cc2ccnn2CC(CNc2ccccn2)C1
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c22-24(23,15-4-5-15)20-10-13(9-18-16-3-1-2-7-17-16)11-21-14(12-20)6-8-19-21;3-2(4,5)1(6)7/h1-3,6-8,13,15H,4-5,9-12H2,(H,17,18);(H,6,7)
InChIKeyOWHAXFAEKDOEGK-UHFFFAOYSA-N
XLogP1.95
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-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]pyridin-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]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 155844076) is N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-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]pyridin-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]pyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1Cc2ccnn2CC(CNc2ccccn2)C1.
What is the InChIKey of N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OWHAXFAEKDOEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.C2HF3O2/c22-24(23,15-4-5-15)20-10-13(9-18-16-3-1-2-7-17-16)11-21-14(12-20)6-8-19-21;3-2(4,5)1(6)7/h1-3,6-8,13,15H,4-5,9-12H2,(H,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]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 461.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).