ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C25H24F3N5O5S — CID 129035003

IUPACethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3C2)nc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O5S/c1-3-38-23(35)19-12-31-24(32-21(19)25(26,27)28)33-13-17-9-16(11-29-20(17)14-33)22(34)30-10-15-5-7-18(8-6-15)39(36,37)4-2/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,30,34)
InChIKeyAGPGOXFWGQXHBI-UHFFFAOYSA-N
MW563.56 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 129035003) has the molecular formula C25H24F3N5O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID129035003
Molecular FormulaC25H24F3N5O5S
Molecular Weight563.56 g/mol
Exact Mass563.15
IUPAC Nameethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3C2)nc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O5S/c1-3-38-23(35)19-12-31-24(32-21(19)25(26,27)28)33-13-17-9-16(11-29-20(17)14-33)22(34)30-10-15-5-7-18(8-6-15)39(36,37)4-2/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,30,34)
InChIKeyAGPGOXFWGQXHBI-UHFFFAOYSA-N
XLogP3.31
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282304
ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134170777
ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134170758
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
CID 153327514
(4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 150940872
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548505
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 126558079
(4R)-4-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146193497
N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298312
tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 118274956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 129035003) is ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3C2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is AGPGOXFWGQXHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5S/c1-3-38-23(35)19-12-31-24(32-21(19)25(26,27)28)33-13-17-9-16(11-29-20(17)14-33)22(34)30-10-15-5-7-18(8-6-15)39(36,37)4-2/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,30,34).
What are the key properties of ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 563.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 129035003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).