3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C20H18ClF2N7O2S — CID 19477384

IUPAC3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3cn(C)nc3C)c12
InChIInChI=1S/C20H18ClF2N7O2S/c1-4-30-15(11(21)6-25-30)19(32)27-14-13-9(10-7-29(3)28-8(10)2)5-12(17(22)23)26-20(13)33-16(14)18(24)31/h5-7,17H,4H2,1-3H3,(H2,24,31)(H,27,32)
InChIKeyNIPBYYDIIPDQRI-UHFFFAOYSA-N
MW493.93 g/mol
LogP4.16
Rot. Bonds6

About 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19477384) has the molecular formula C20H18ClF2N7O2S and a molecular weight of 493.93 g/mol. Its IUPAC name is 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19477384
Molecular FormulaC20H18ClF2N7O2S
Molecular Weight493.93 g/mol
Exact Mass493.09
IUPAC Name3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3cn(C)nc3C)c12
InChIInChI=1S/C20H18ClF2N7O2S/c1-4-30-15(11(21)6-25-30)19(32)27-14-13-9(10-7-29(3)28-8(10)2)5-12(17(22)23)26-20(13)33-16(14)18(24)31/h5-7,17H,4H2,1-3H3,(H2,24,31)(H,27,32)
InChIKeyNIPBYYDIIPDQRI-UHFFFAOYSA-N
XLogP4.16
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19520773
6-(difluoromethyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19280609
3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477142
3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477347
6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19559783
6-(difluoromethyl)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19279798
3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266923
3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19538010
6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19559479
6-(difluoromethyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19481477
6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]thieno[2,3-b]pyridine-2-carboxamide
CID 19550061
6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19478530

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19477384) is 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(Cl)c1C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3cn(C)nc3C)c12.
What is the InChIKey of 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NIPBYYDIIPDQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N7O2S/c1-4-30-15(11(21)6-25-30)19(32)27-14-13-9(10-7-29(3)28-8(10)2)5-12(17(22)23)26-20(13)33-16(14)18(24)31/h5-7,17H,4H2,1-3H3,(H2,24,31)(H,27,32).
What are the key properties of 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19477384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).