ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate

C29H33F2N5O5S — CID 121476681

IUPACethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(C)(F)F
InChIInChI=1S/C29H33F2N5O5S/c1-6-41-27(38)22-15-34-28(35-25(22)29(5,30)31)36-16-20-12-19(14-32-23(20)24(36)17(3)4)26(37)33-13-18-8-10-21(11-9-18)42(39,40)7-2/h8-12,14-15,17,24H,6-7,13,16H2,1-5H3,(H,33,37)/t24-/m0/s1
InChIKeyGPORIIKLKIGQBD-DEOSSOPVSA-N
MW601.68 g/mol
LogP4.60
Rot. Bonds10

About ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate

ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate (PubChem CID 121476681) has the molecular formula C29H33F2N5O5S and a molecular weight of 601.68 g/mol. Its IUPAC name is ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate
PubChem CID121476681
Molecular FormulaC29H33F2N5O5S
Molecular Weight601.68 g/mol
Exact Mass601.22
IUPAC Nameethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(C)(F)F
InChIInChI=1S/C29H33F2N5O5S/c1-6-41-27(38)22-15-34-28(35-25(22)29(5,30)31)36-16-20-12-19(14-32-23(20)24(36)17(3)4)26(37)33-13-18-8-10-21(11-9-18)42(39,40)7-2/h8-12,14-15,17,24H,6-7,13,16H2,1-5H3,(H,33,37)/t24-/m0/s1
InChIKeyGPORIIKLKIGQBD-DEOSSOPVSA-N
XLogP4.60
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate (CID 121476681) is ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)cnc3[C@@H]2C(C)C)nc1C(C)(F)F.
What is the InChIKey of ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate?
The InChIKey is GPORIIKLKIGQBD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33F2N5O5S/c1-6-41-27(38)22-15-34-28(35-25(22)29(5,30)31)36-16-20-12-19(14-32-23(20)24(36)17(3)4)26(37)33-13-18-8-10-21(11-9-18)42(39,40)7-2/h8-12,14-15,17,24H,6-7,13,16H2,1-5H3,(H,33,37)/t24-/m0/s1.
What are the key properties of ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate?
ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate has a molecular weight of 601.68 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1-difluoroethyl)-2-[(7S)-3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 121476681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).