4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C23H22F3N7OS — CID 174376750

IUPAC4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCn1ncc2c(N)nc3ccc(C(=O)N(Cc4ccc(C(F)(F)F)cn4)N4CCSCC4)cc3c21
InChIInChI=1S/C23H22F3N7OS/c1-31-20-17-10-14(2-5-19(17)30-21(27)18(20)12-29-31)22(34)33(32-6-8-35-9-7-32)13-16-4-3-15(11-28-16)23(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H2,27,30)
InChIKeyLYBRVZNYPHVBFF-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.72
Rot. Bonds4

About 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 174376750) has the molecular formula C23H22F3N7OS and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID174376750
Molecular FormulaC23H22F3N7OS
Molecular Weight501.54 g/mol
Exact Mass501.16
IUPAC Name4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCn1ncc2c(N)nc3ccc(C(=O)N(Cc4ccc(C(F)(F)F)cn4)N4CCSCC4)cc3c21
InChIInChI=1S/C23H22F3N7OS/c1-31-20-17-10-14(2-5-19(17)30-21(27)18(20)12-29-31)22(34)33(32-6-8-35-9-7-32)13-16-4-3-15(11-28-16)23(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H2,27,30)
InChIKeyLYBRVZNYPHVBFF-UHFFFAOYSA-N
XLogP3.72
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-N-cyclopropyl-1-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 163382618
4-amino-1-methyl-N-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 171823050
4-amino-1-methyl-N-(6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 171823178
4-amino-1-methyl-N-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 174377437
4-amino-1-methyl-N-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 171823262
4-amino-N'-(2-cyclopropyl-2,2-difluoroacetyl)-N',1-dimethyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822862
4-amino-N'-(cyclopropylmethyl)-N',1-dimethyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822885
4-amino-N'-(cyclopropanecarbonyl)-N'-ethyl-1-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823559
4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822952
cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate
CID 171823365
4-amino-N'-ethyl-N',3-dimethyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[5,4-c]quinoline-8-carbohydrazide
CID 174376767
4-amino-1-methyl-N-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c][1,7]naphthyridine-8-carboxamide
CID 163383657

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 174376750) is 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1ncc2c(N)nc3ccc(C(=O)N(Cc4ccc(C(F)(F)F)cn4)N4CCSCC4)cc3c21.
What is the InChIKey of 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is LYBRVZNYPHVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7OS/c1-31-20-17-10-14(2-5-19(17)30-21(27)18(20)12-29-31)22(34)33(32-6-8-35-9-7-32)13-16-4-3-15(11-28-16)23(24,25)26/h2-5,10-12H,6-9,13H2,1H3,(H2,27,30).
What are the key properties of 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-N-thiomorpholin-4-yl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 174376750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).