N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide

C23H24F2N6O3S — CID 157391459

IUPACN-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCn1cc(-n2ccc3nc(Cc4cc(C(=O)NCC(F)F)cs4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C23H24F2N6O3S/c1-30-12-15(10-27-30)31-5-2-18-21(31)23(34-16-3-6-33-7-4-16)29-20(28-18)9-17-8-14(13-35-17)22(32)26-11-19(24)25/h2,5,8,10,12-13,16,19H,3-4,6-7,9,11H2,1H3,(H,26,32)
InChIKeySPMSBILJCQZWGV-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.36
Rot. Bonds8

About N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide

N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 157391459) has the molecular formula C23H24F2N6O3S and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
PubChem CID157391459
Molecular FormulaC23H24F2N6O3S
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC NameN-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCn1cc(-n2ccc3nc(Cc4cc(C(=O)NCC(F)F)cs4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C23H24F2N6O3S/c1-30-12-15(10-27-30)31-5-2-18-21(31)23(34-16-3-6-33-7-4-16)29-20(28-18)9-17-8-14(13-35-17)22(32)26-11-19(24)25/h2,5,8,10,12-13,16,19H,3-4,6-7,9,11H2,1H3,(H,26,32)
InChIKeySPMSBILJCQZWGV-UHFFFAOYSA-N
XLogP3.36
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide with MolForge

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Related Compounds

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 11670702
5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 134470304
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-({(3S)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166692
[4-[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone
CID 155510991
N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129300
N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129301
N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 154827166
5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 154827167
N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
CID 154827185
US10100058, Example 347
CID 134539943
CID 134470432
CID 134470432
US10100058, Example 346
CID 134539722

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (CID 157391459) is N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Cc4cc(C(=O)NCC(F)F)cs4)nc(OC4CCOCC4)c32)cn1.
What is the InChIKey of N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is SPMSBILJCQZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3S/c1-30-12-15(10-27-30)31-5-2-18-21(31)23(34-16-3-6-33-7-4-16)29-20(28-18)9-17-8-14(13-35-17)22(32)26-11-19(24)25/h2,5,8,10,12-13,16,19H,3-4,6-7,9,11H2,1H3,(H,26,32).
What are the key properties of N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 157391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).