5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C21H22F3N7O4 — CID 143366657

IUPAC5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1NCc1ccnc(NC(=O)NCCO)c1
InChIInChI=1S/C21H22F3N7O4/c1-31-18(27-11-13-6-7-25-17(10-13)30-20(34)26-8-9-32)16(12-28-31)19(33)29-14-2-4-15(5-3-14)35-21(22,23)24/h2-7,10,12,27,32H,8-9,11H2,1H3,(H,29,33)(H2,25,26,30,34)
InChIKeyOYSCVQCFTIPYFD-UHFFFAOYSA-N
MW493.45 g/mol
LogP2.69
Rot. Bonds9

About 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 143366657) has the molecular formula C21H22F3N7O4 and a molecular weight of 493.45 g/mol. Its IUPAC name is 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID143366657
Molecular FormulaC21H22F3N7O4
Molecular Weight493.45 g/mol
Exact Mass493.17
IUPAC Name5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1NCc1ccnc(NC(=O)NCCO)c1
InChIInChI=1S/C21H22F3N7O4/c1-31-18(27-11-13-6-7-25-17(10-13)30-20(34)26-8-9-32)16(12-28-31)19(33)29-14-2-4-15(5-3-14)35-21(22,23)24/h2-7,10,12,27,32H,8-9,11H2,1H3,(H,29,33)(H2,25,26,30,34)
InChIKeyOYSCVQCFTIPYFD-UHFFFAOYSA-N
XLogP2.69
TPSA142.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

methyl 4-[[[4-[(2-fluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]amino]methyl]pyridine-2-carboxylate
CID 143366697
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 23150979
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
5-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460174
tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 68844756
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
1-benzyl-3-[4-[[5-methyl-3-[4-(trifluoromethoxy)phenyl]-2H-imidazol-1-yl]methyl]-2-pyridinyl]urea
CID 141097717
2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23150920
5-methyl-1-pyridin-2-yl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 15944140
1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122289048
1-methyl-N-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477475
6-[2-hydroxyethyl(methyl)amino]-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 174819261

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 143366657) is 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1NCc1ccnc(NC(=O)NCCO)c1.
What is the InChIKey of 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is OYSCVQCFTIPYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4/c1-31-18(27-11-13-6-7-25-17(10-13)30-20(34)26-8-9-32)16(12-28-31)19(33)29-14-2-4-15(5-3-14)35-21(22,23)24/h2-7,10,12,27,32H,8-9,11H2,1H3,(H,29,33)(H2,25,26,30,34).
What are the key properties of 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]methylamino]-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 143366657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).