4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile

C95H99Cl3F3N23O5 — CID 159366415

About 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile

4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile (PubChem CID 159366415) has the molecular formula C95H99Cl3F3N23O5 and a molecular weight of 1809.36 g/mol. Its IUPAC name is 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 159366415
• Molecular Formula: C95H99Cl3F3N23O5
• Molecular Weight: 1809.36 g/mol
• Exact Mass: 1806.74
• IUPAC Name: 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1c(C#N)c(-c2cn[nH]c2)c2cc(C#CC(C)(C)O)ncc21.CCn1cc(-c2cn[nH]c2Cl)c2cc(C#CC(C)(C)O)ncc21.CN1CCC(n2cc(-c3cn[nH]c3Cl)c3cc(C#CC(C)(C)O)ncc32)CC1.[2H]c1[nH]nc(Cl)c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12.[2H]c1n[nH]c([2H])c1-c1cn(CC)c2cnc(C#CC(C)(C)O)cc12
• InChI: InChI=1S/C22H23ClF3N5O.C21H24ClN5O.C18H17N5O.C17H17ClN4O.C17H18N4O/c1-21(2,32)5-3-14-9-16-18(17-10-28-29-20(17)23)13-31(19(16)11-27-14)15-4-7-30(12-15)8-6-22(24,25)26;1-21(2,28)7-4-14-10-16-18(17-11-24-25-20(17)22)13-27(19(16)12-23-14)15-5-8-26(3)9-6-15;1-4-23-15(8-19)17(12-9-21-22-10-12)14-7-13(20-11-16(14)23)5-6-18(2,3)24;1-4-22-10-14(13-8-20-21-16(13)18)12-7-11(19-9-15(12)22)5-6-17(2,3)23;1-4-21-11-15(12-8-19-20-9-12)14-7-13(18-10-16(14)21)5-6-17(2,3)22/h9-11,13,15,32H,4,6-8,12H2,1-2H3,(H,28,29);10-13,15,28H,5-6,8-9H2,1-3H3,(H,24,25);7,9-11,24H,4H2,1-3H3,(H,21,22);7-10,23H,4H2,1-3H3,(H,20,21);7-11,22H,4H2,1-3H3,(H,19,20)/t15-;;;;/m0..../s1/i10D;;;;8D,9D
• InChIKey: LJEMLJDEBNEZHC-SLJFHHLVSA-N
• XLogP: 16.10
• TPSA: 363.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.36
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile (CID 159366415) is 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile is CCn1c(C#N)c(-c2cn[nH]c2)c2cc(C#CC(C)(C)O)ncc21.CCn1cc(-c2cn[nH]c2Cl)c2cc(C#CC(C)(C)O)ncc21.CN1CCC(n2cc(-c3cn[nH]c3Cl)c3cc(C#CC(C)(C)O)ncc32)CC1.[2H]c1[nH]nc(Cl)c1-c1cn([C@H]2CCN(CCC(F)(F)F)C2)c2cnc(C#CC(C)(C)O)cc12.[2H]c1n[nH]c([2H])c1-c1cn(CC)c2cnc(C#CC(C)(C)O)cc12.

What is the InChIKey of 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile?

The InChIKey is LJEMLJDEBNEZHC-SLJFHHLVSA-N. The full InChI is InChI=1S/C22H23ClF3N5O.C21H24ClN5O.C18H17N5O.C17H17ClN4O.C17H18N4O/c1-21(2,32)5-3-14-9-16-18(17-10-28-29-20(17)23)13-31(19(16)11-27-14)15-4-7-30(12-15)8-6-22(24,25)26;1-21(2,28)7-4-14-10-16-18(17-11-24-25-20(17)22)13-27(19(16)12-23-14)15-5-8-26(3)9-6-15;1-4-23-15(8-19)17(12-9-21-22-10-12)14-7-13(20-11-16(14)23)5-6-18(2,3)24;1-4-22-10-14(13-8-20-21-16(13)18)12-7-11(19-9-15(12)22)5-6-17(2,3)23;1-4-21-11-15(12-8-19-20-9-12)14-7-13(18-10-16(14)21)5-6-17(2,3)22/h9-11,13,15,32H,4,6-8,12H2,1-2H3,(H,28,29);10-13,15,28H,5-6,8-9H2,1-3H3,(H,24,25);7,9-11,24H,4H2,1-3H3,(H,21,22);7-10,23H,4H2,1-3H3,(H,20,21);7-11,22H,4H2,1-3H3,(H,19,20)/t15-;;;;/m0..../s1/i10D;;;;8D,9D.

What are the key properties of 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile?

4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 1809.36 g/mol, XLogP of 16.10, 12 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-5-deuterio-1H-pyrazol-4-yl)-1-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(3,5-dideuterio-1H-pyrazol-4-yl)-1-ethylpyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;1-ethyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 159366415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).