3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H18ClF2N5O3S — CID 19507203

IUPAC3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C23H18ClF2N5O3S/c24-13-3-1-2-4-16(13)34-10-31-15(7-8-28-31)22(33)30-18-17-12(11-5-6-11)9-14(20(25)26)29-23(17)35-19(18)21(27)32/h1-4,7-9,11,20H,5-6,10H2,(H2,27,32)(H,30,33)
InChIKeyQELCOLUTCMMUOE-UHFFFAOYSA-N
MW517.95 g/mol
LogP5.35
Rot. Bonds8

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

3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19507203) has the molecular formula C23H18ClF2N5O3S and a molecular weight of 517.95 g/mol. Its IUPAC name is 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19507203
Molecular FormulaC23H18ClF2N5O3S
Molecular Weight517.95 g/mol
Exact Mass517.08
IUPAC Name3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C23H18ClF2N5O3S/c24-13-3-1-2-4-16(13)34-10-31-15(7-8-28-31)22(33)30-18-17-12(11-5-6-11)9-14(20(25)26)29-23(17)35-19(18)21(27)32/h1-4,7-9,11,20H,5-6,10H2,(H2,27,32)(H,30,33)
InChIKeyQELCOLUTCMMUOE-UHFFFAOYSA-N
XLogP5.35
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19477347
4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19467650
4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19277235
3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19479390
4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19276310
4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19453290
4-cyclopropyl-6-(difluoromethyl)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19474086
3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19273837
4-cyclopropyl-6-(difluoromethyl)-3-[[7-(1-ethyl-5-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
CID 19414346
3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19413895
2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19458794

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19507203) is 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccnn1COc1ccccc1Cl.
What is the InChIKey of 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QELCOLUTCMMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3S/c24-13-3-1-2-4-16(13)34-10-31-15(7-8-28-31)22(33)30-18-17-12(11-5-6-11)9-14(20(25)26)29-23(17)35-19(18)21(27)32/h1-4,7-9,11,20H,5-6,10H2,(H2,27,32)(H,30,33).
What are the key properties of 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 517.95 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19507203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).