sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide

C73H158F25N20NaO8S — CID 165027021

About sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide

sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide (PubChem CID 165027021) has the molecular formula C73H158F25N20NaO8S and a molecular weight of 1974.21 g/mol. Its IUPAC name is sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide
• PubChem CID: 165027021
• Molecular Formula: C73H158F25N20NaO8S
• Molecular Weight: 1974.21 g/mol
• Exact Mass: 1973.18
• IUPAC Name: sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide
• SMILES: NCC(F)(F)C(F)(F)F.O=C(NCC(F)(F)C(F)(F)F)Oc1ccccc1.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CN(C(=O)NCC(F)(F)C(F)(F)F)CC1CC.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CN(C(=O)NCC(F)(F)C(F)(F)F)CC1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CN(C(=O)NCC(F)(F)C(F)(F)F)CC1CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-]
• InChI: InChI=1S/C24H23F5N6O3S.2C18H19F5N6O.C10H8F5NO2.C3H4F5N.Na.H2O.42H2/c1-3-15-12-34(22(36)32-14-23(25,26)24(27,28)29)13-19(15)33-20-17-9-10-35(21(17)31-11-18(20)30-2)39(37,38)16-7-5-4-6-8-16;2*1-3-10-7-29(16(30)27-9-17(19,20)18(21,22)23)8-13(10)28-14-11-4-5-25-15(11)26-6-12(14)24-2;11-9(12,10(13,14)15)6-16-8(17)18-7-4-2-1-3-5-7;4-2(5,1-9)3(6,7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,15,19H,3,12-14H2,1H3,(H,31,33)(H,32,36);2*4-6,10,13H,3,7-9H2,1H3,(H,27,30)(H2,25,26,28);1-5H,6H2,(H,16,17);1,9H2;;1H2;42*1H/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: MBARCCMJWDYHCN-UHFFFAOYSA-M
• XLogP: 24.41
• TPSA: 349.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.21
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide?

The IUPAC name of sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide (CID 165027021) is sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide.

What is the SMILES notation for sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide?

The canonical SMILES for sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide is NCC(F)(F)C(F)(F)F.O=C(NCC(F)(F)C(F)(F)F)Oc1ccccc1.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CN(C(=O)NCC(F)(F)C(F)(F)F)CC1CC.[C-]#[N+]c1cnc2[nH]ccc2c1NC1CN(C(=O)NCC(F)(F)C(F)(F)F)CC1CC.[C-]#[N+]c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CN(C(=O)NCC(F)(F)C(F)(F)F)CC1CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[OH-].

What is the InChIKey of sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide?

The InChIKey is MBARCCMJWDYHCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23F5N6O3S.2C18H19F5N6O.C10H8F5NO2.C3H4F5N.Na.H2O.42H2/c1-3-15-12-34(22(36)32-14-23(25,26)24(27,28)29)13-19(15)33-20-17-9-10-35(21(17)31-11-18(20)30-2)39(37,38)16-7-5-4-6-8-16;2*1-3-10-7-29(16(30)27-9-17(19,20)18(21,22)23)8-13(10)28-14-11-4-5-25-15(11)26-6-12(14)24-2;11-9(12,10(13,14)15)6-16-8(17)18-7-4-2-1-3-5-7;4-2(5,1-9)3(6,7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,15,19H,3,12-14H2,1H3,(H,31,33)(H,32,36);2*4-6,10,13H,3,7-9H2,1H3,(H,27,30)(H2,25,26,28);1-5H,6H2,(H,16,17);1,9H2;;1H2;42*1H/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide?

sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide has a molecular weight of 1974.21 g/mol, XLogP of 24.41, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[[1-(benzenesulfonyl)-5-isocyanopyrrolo[2,3-b]pyridin-4-yl]amino]-4-ethyl-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide;bis(3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2,3,3,3-pentafluoropropyl)pyrrolidine-1-carboxamide);molecular hydrogen;2,2,3,3,3-pentafluoropropan-1-amine;phenyl N-(2,2,3,3,3-pentafluoropropyl)carbamate;hydroxide is sourced from PubChem (CID 165027021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).