3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H23ClF3N7O3S — CID 19277938

IUPAC3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(Cl)cc5C)n4)c23)c1C
InChIInChI=1S/C27H23ClF3N7O3S/c1-4-38-14(3)17(11-33-38)16-10-20(27(29,30)31)34-26-21(16)22(23(42-26)24(32)39)35-25(40)18-7-8-37(36-18)12-41-19-6-5-15(28)9-13(19)2/h5-11H,4,12H2,1-3H3,(H2,32,39)(H,35,40)
InChIKeySUKIJVDVGDNJPF-UHFFFAOYSA-N
MW618.04 g/mol
LogP6.05
Rot. Bonds8

About 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19277938) has the molecular formula C27H23ClF3N7O3S and a molecular weight of 618.04 g/mol. Its IUPAC name is 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19277938
Molecular FormulaC27H23ClF3N7O3S
Molecular Weight618.04 g/mol
Exact Mass617.12
IUPAC Name3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(Cl)cc5C)n4)c23)c1C
InChIInChI=1S/C27H23ClF3N7O3S/c1-4-38-14(3)17(11-33-38)16-10-20(27(29,30)31)34-26-21(16)22(23(42-26)24(32)39)35-25(40)18-7-8-37(36-18)12-41-19-6-5-15(28)9-13(19)2/h5-11H,4,12H2,1-3H3,(H2,32,39)(H,35,40)
InChIKeySUKIJVDVGDNJPF-UHFFFAOYSA-N
XLogP6.05
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280387
4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19273315
4-(1,5-dimethylpyrazol-4-yl)-3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19269502
3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19274562
4-methyl-3-[[1-[(2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19277480
3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19276682
4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19269202
3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19268867
3-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19274331
3-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19272961
3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19277314
3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19275455

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19277938) is 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(Cl)cc5C)n4)c23)c1C.
What is the InChIKey of 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SUKIJVDVGDNJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O3S/c1-4-38-14(3)17(11-33-38)16-10-20(27(29,30)31)34-26-21(16)22(23(42-26)24(32)39)35-25(40)18-7-8-37(36-18)12-41-19-6-5-15(28)9-13(19)2/h5-11H,4,12H2,1-3H3,(H2,32,39)(H,35,40).
What are the key properties of 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 618.04 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19277938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).