(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C24H25F3N6O3S — CID 162390561

IUPAC(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1N(C)c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25F3N6O3S/c1-3-16-13-32(23(34)30-15-24(25,26)27)14-20(16)31(2)21-17(11-28)12-29-22-19(21)9-10-33(22)37(35,36)18-7-5-4-6-8-18/h4-10,12,16,20H,3,13-15H2,1-2H3,(H,30,34)/t16-,20+/m0/s1
InChIKeyIDRBVNZBPDHQTG-OXJNMPFZSA-N
MW534.56 g/mol
LogP3.56
Rot. Bonds6

About (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162390561) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162390561
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC Name(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1N(C)c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25F3N6O3S/c1-3-16-13-32(23(34)30-15-24(25,26)27)14-20(16)31(2)21-17(11-28)12-29-22-19(21)9-10-33(22)37(35,36)18-7-5-4-6-8-18/h4-10,12,16,20H,3,13-15H2,1-2H3,(H,30,34)/t16-,20+/m0/s1
InChIKeyIDRBVNZBPDHQTG-OXJNMPFZSA-N
XLogP3.56
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162390561) is (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1N(C)c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is IDRBVNZBPDHQTG-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-3-16-13-32(23(34)30-15-24(25,26)27)14-20(16)31(2)21-17(11-28)12-29-22-19(21)9-10-33(22)37(35,36)18-7-5-4-6-8-18/h4-10,12,16,20H,3,13-15H2,1-2H3,(H,30,34)/t16-,20+/m0/s1.
What are the key properties of (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162390561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).