bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone

bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (PubChem CID 163766024) has the molecular formula C101H93F7N16O15S4 and a molecular weight of 2032.21 g/mol. Its IUPAC name is bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.

Molecular Properties

Compound Name	bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
PubChem CID	163766024
Molecular Formula	C101H93F7N16O15S4
Molecular Weight	2032.21 g/mol
Exact Mass	2030.58
IUPAC Name	bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
SMILES	CC(F)Oc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(-c3ncc(F)cn3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.Cn1nccc1-c1nn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12
InChI	InChI=1S/2C27H25F2N3O4S.C24H21F2N5O4S.C23H22FN5O3S/c21-17(28)36-22-5-3-4-18(12-22)25-26-23(32(31-25)21-8-6-20(29)7-9-21)13-19(15-30-26)24(33)14-27(2)10-11-37(34,35)16-27;1-14(25)35-18-5-3-4-15(6-18)21-22-19(31(30-21)23-28-10-17(26)11-29-23)7-16(9-27-22)20(32)8-24(2)12-36(33,34)13-24;1-23(8-10-33(31,32)14-23)12-20(30)15-11-19-21(25-13-15)22(18-7-9-26-28(18)2)27-29(19)17-5-3-16(24)4-6-17/h23-9,12-13,15,17H,10-11,14,16H2,1-2H3;3-7,9-11,14H,8,12-13H2,1-2H3;3-7,9,11,13H,8,10,12,14H2,1-2H3/t2*17?,27-;;23-/m11.1/s1
InChIKey	MCIUGEMGUKREMT-IRRZIGOKSA-N
XLogP	17.71
TPSA	398.97 Å²
H-Bond Donors
H-Bond Acceptors	31
Rotatable Bonds	26
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.21
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Analyze bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

The IUPAC name of bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (CID 163766024) is bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.

What is the SMILES notation for bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

The canonical SMILES for bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is CC(F)Oc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(-c3ncc(F)cn3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.Cn1nccc1-c1nn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12.

What is the InChIKey of bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

The InChIKey is MCIUGEMGUKREMT-IRRZIGOKSA-N. The full InChI is InChI=1S/2C27H25F2N3O4S.C24H21F2N5O4S.C23H22FN5O3S/c2*1-17(28)36-22-5-3-4-18(12-22)25-26-23(32(31-25)21-8-6-20(29)7-9-21)13-19(15-30-26)24(33)14-27(2)10-11-37(34,35)16-27;1-14(25)35-18-5-3-4-15(6-18)21-22-19(31(30-21)23-28-10-17(26)11-29-23)7-16(9-27-22)20(32)8-24(2)12-36(33,34)13-24;1-23(8-10-33(31,32)14-23)12-20(30)15-11-19-21(25-13-15)22(18-7-9-26-28(18)2)27-29(19)17-5-3-16(24)4-6-17/h2*3-9,12-13,15,17H,10-11,14,16H2,1-2H3;3-7,9-11,14H,8,12-13H2,1-2H3;3-7,9,11,13H,8,10,12,14H2,1-2H3/t2*17?,27-;;23-/m11.1/s1.

What are the key properties of bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

Where does this data come from?

All data for bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is sourced from PubChem (CID 163766024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).