5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C19H21F6N5O7S — CID 118746455

IUPAC5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O3S.2C2HF3O2/c1-24(22,23)19-9-13(10-20-14(11-19)4-6-18-20)15(21)17-8-12-3-2-5-16-7-12;2*3-2(4,5)1(6)7/h2-7,13H,8-11H2,1H3,(H,17,21);2*(H,6,7)
InChIKeyBTCXYQOCQGCWEZ-UHFFFAOYSA-N
MW577.46 g/mol
LogP1.25
Rot. Bonds4

About 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746455) has the molecular formula C19H21F6N5O7S and a molecular weight of 577.46 g/mol. Its IUPAC name is 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746455
Molecular FormulaC19H21F6N5O7S
Molecular Weight577.46 g/mol
Exact Mass577.11
IUPAC Name5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O3S.2C2HF3O2/c1-24(22,23)19-9-13(10-20-14(11-19)4-6-18-20)15(21)17-8-12-3-2-5-16-7-12;2*3-2(4,5)1(6)7/h2-7,13H,8-11H2,1H3,(H,17,21);2*(H,6,7)
InChIKeyBTCXYQOCQGCWEZ-UHFFFAOYSA-N
XLogP1.25
TPSA171.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.46
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118746455) is 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1Cc2ccnn2CC(C(=O)NCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BTCXYQOCQGCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S.2C2HF3O2/c1-24(22,23)19-9-13(10-20-14(11-19)4-6-18-20)15(21)17-8-12-3-2-5-16-7-12;2*3-2(4,5)1(6)7/h2-7,13H,8-11H2,1H3,(H,17,21);2*(H,6,7).
What are the key properties of 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).