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

C28H30F3N5O5S — CID 118282301

IUPACethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-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)cnc3[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O5S/c1-5-41-26(38)21-14-34-27(35-24(21)28(29,30)31)36-15-19-11-18(13-32-22(19)23(36)16(3)4)25(37)33-12-17-7-9-20(10-8-17)42(39,40)6-2/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3,(H,33,37)/t23-/m0/s1
InChIKeyAGTNFOCIKYFLQJ-QHCPKHFHSA-N
MW605.64 g/mol
LogP4.51
Rot. Bonds9

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

ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 118282301) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID118282301
Molecular FormulaC28H30F3N5O5S
Molecular Weight605.64 g/mol
Exact Mass605.19
IUPAC Nameethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-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)cnc3[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O5S/c1-5-41-26(38)21-14-34-27(35-24(21)28(29,30)31)36-15-19-11-18(13-32-22(19)23(36)16(3)4)25(37)33-12-17-7-9-20(10-8-17)42(39,40)6-2/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3,(H,33,37)/t23-/m0/s1
InChIKeyAGTNFOCIKYFLQJ-QHCPKHFHSA-N
XLogP4.51
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 118282301) is ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-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)cnc3[C@@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is AGTNFOCIKYFLQJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c1-5-41-26(38)21-14-34-27(35-24(21)28(29,30)31)36-15-19-11-18(13-32-22(19)23(36)16(3)4)25(37)33-12-17-7-9-20(10-8-17)42(39,40)6-2/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3,(H,33,37)/t23-/m0/s1.
What are the key properties of ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 605.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118282301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).