2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide

C70H74Cl2F12N18O11S2 — CID 167556234

About 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide

2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide (PubChem CID 167556234) has the molecular formula C70H74Cl2F12N18O11S2 and a molecular weight of 1706.49 g/mol. Its IUPAC name is 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide
• PubChem CID: 167556234
• Molecular Formula: C70H74Cl2F12N18O11S2
• Molecular Weight: 1706.49 g/mol
• Exact Mass: 1704.44
• IUPAC Name: 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide
• SMILES: CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
• InChI: InChI=1S/C35H36ClF6N9O5S.C20H25F3N6O3S.C15H13ClF3N3O3/c1-32(2)16-21(19-50(32)31(53)34(37,38)39)6-8-24(22-17-43-20-44-18-22)45-25-4-3-5-28(46-25)57(54,55)49-30(52)23-7-9-26(47-29(23)36)51-14-10-27(48-51)56-15-13-33(11-12-33)35(40,41)42;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19/h3-5,7,9-10,14,17-18,20-21,24H,6,8,11-13,15-16,19H2,1-2H3,(H,45,46)(H,49,52);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);1-3,7H,4-6,8H2,(H,23,24)/t21-,24?;13-,15?;/m00./s1
• InChIKey: DAXDJWIMLMSUGU-MUJHOIOPSA-N
• XLogP: 12.83
• TPSA: 382.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.49
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide?

The IUPAC name of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide (CID 167556234) is 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide.

What is the SMILES notation for 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide?

The canonical SMILES for 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide is CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)c2cncnc2)CN1C(=O)C(F)(F)F.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.

What is the InChIKey of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide?

The InChIKey is DAXDJWIMLMSUGU-MUJHOIOPSA-N. The full InChI is InChI=1S/C35H36ClF6N9O5S.C20H25F3N6O3S.C15H13ClF3N3O3/c1-32(2)16-21(19-50(32)31(53)34(37,38)39)6-8-24(22-17-43-20-44-18-22)45-25-4-3-5-28(46-25)57(54,55)49-30(52)23-7-9-26(47-29(23)36)51-14-10-27(48-51)56-15-13-33(11-12-33)35(40,41)42;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19/h3-5,7,9-10,14,17-18,20-21,24H,6,8,11-13,15-16,19H2,1-2H3,(H,45,46)(H,49,52);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);1-3,7H,4-6,8H2,(H,23,24)/t21-,24?;13-,15?;/m00./s1.

What are the key properties of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide?

2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide has a molecular weight of 1706.49 g/mol, XLogP of 12.83, 27 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide is sourced from PubChem (CID 167556234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).