3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C29H24F3N5O3S — CID 19275151

IUPAC3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(C)cc5C)n4)c23)cc1
InChIInChI=1S/C29H24F3N5O3S/c1-15-4-7-18(8-5-15)19-13-22(29(30,31)32)34-28-23(19)24(25(41-28)26(33)38)35-27(39)20-10-11-37(36-20)14-40-21-9-6-16(2)12-17(21)3/h4-13H,14H2,1-3H3,(H2,33,38)(H,35,39)
InChIKeyPTKOMTPJXAADCB-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.49
Rot. Bonds7

About 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19275151) has the molecular formula C29H24F3N5O3S and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19275151
Molecular FormulaC29H24F3N5O3S
Molecular Weight579.60 g/mol
Exact Mass579.16
IUPAC Name3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(C)cc5C)n4)c23)cc1
InChIInChI=1S/C29H24F3N5O3S/c1-15-4-7-18(8-5-15)19-13-22(29(30,31)32)34-28-23(19)24(25(41-28)26(33)38)35-27(39)20-10-11-37(36-20)14-40-21-9-6-16(2)12-17(21)3/h4-13H,14H2,1-3H3,(H2,33,38)(H,35,39)
InChIKeyPTKOMTPJXAADCB-UHFFFAOYSA-N
XLogP6.49
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(difluoromethyl)-2-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-9-methylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 135768541
5-methoxy-2-methyl-N-[[2-[4-(trifluoromethoxy)phenyl]thiazol-5-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155553265
2-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-9-methyl-7-(trifluoromethyl)-2,3-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one
CID 4766833
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 4773992
4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxamide
CID 59489550
4-(2,3-Difluoro-6-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide
CID 66855052
4-(2-Fluoro-6-methoxyphenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide
CID 66856081
4-amino-N-(2,6-difluorophenyl)-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 77844103
4-amino-N-(3,5-difluoro-4-pyridinyl)-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 77844161
N-(3-fluoro-4-pyridinyl)-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 77844733
N-(2,6-difluorophenyl)-5-[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 77844734
5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-1,3-thiazol-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 91515604

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19275151) is 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(C)cc5C)n4)c23)cc1.
What is the InChIKey of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PTKOMTPJXAADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O3S/c1-15-4-7-18(8-5-15)19-13-22(29(30,31)32)34-28-23(19)24(25(41-28)26(33)38)35-27(39)20-10-11-37(36-20)14-40-21-9-6-16(2)12-17(21)3/h4-13H,14H2,1-3H3,(H2,33,38)(H,35,39).
What are the key properties of 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19275151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).