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

C22H16F5N5O3S — CID 19265520

IUPAC6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)c12
InChIInChI=1S/C22H16F5N5O3S/c1-10-7-14(18(23)24)29-21-15(10)16(17(36-21)19(28)33)30-20(34)13-5-6-32(31-13)9-35-12-4-2-3-11(8-12)22(25,26)27/h2-8,18H,9H2,1H3,(H2,28,33)(H,30,34)
InChIKeyPBWPNLSJHIZAHK-UHFFFAOYSA-N
MW525.46 g/mol
LogP5.15
Rot. Bonds7

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

6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19265520) has the molecular formula C22H16F5N5O3S and a molecular weight of 525.46 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19265520
Molecular FormulaC22H16F5N5O3S
Molecular Weight525.46 g/mol
Exact Mass525.09
IUPAC Name6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)c12
InChIInChI=1S/C22H16F5N5O3S/c1-10-7-14(18(23)24)29-21-15(10)16(17(36-21)19(28)33)30-20(34)13-5-6-32(31-13)9-35-12-4-2-3-11(8-12)22(25,26)27/h2-8,18H,9H2,1H3,(H2,28,33)(H,30,34)
InChIKeyPBWPNLSJHIZAHK-UHFFFAOYSA-N
XLogP5.15
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-6-(4-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1086315
3-(3-methoxyphenyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 3240479
3-(3-methoxyphenyl)-1-methyl-N-pyridin-3-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856300
3-amino-N-(4-methoxyphenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
CID 3518029
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
N-[(2,3-Dimethoxyphenyl)methyl]-4,6-dimethyl-3-(1H-pyrrol-1-YL)thieno[2,3-B]pyridine-2-carboxamide
CID 16016633
N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 16029454
3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-[2-(4-ethoxyphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 16029524
5-amino-N-[(6-methoxy-3-pyridinyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777136
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 124085686
N-[(4-ethoxyphenyl)methyl]-4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 16016637
5-methoxy-2-methyl-N-[[2-[4-(trifluoromethoxy)phenyl]thiazol-5-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155553265

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19265520) is 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)c12.
What is the InChIKey of 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PBWPNLSJHIZAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O3S/c1-10-7-14(18(23)24)29-21-15(10)16(17(36-21)19(28)33)30-20(34)13-5-6-32(31-13)9-35-12-4-2-3-11(8-12)22(25,26)27/h2-8,18H,9H2,1H3,(H2,28,33)(H,30,34).
What are the key properties of 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?
6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 525.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-methyl-3-[[1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19265520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).