1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-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 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone

1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (PubChem CID 163624059) has the molecular formula C104H111F6N13O17S4 and a molecular weight of 2057.36 g/mol. Its IUPAC name is 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.

Molecular Properties

Compound Name	1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
PubChem CID	163624059
Molecular Formula	C104H111F6N13O17S4
Molecular Weight	2057.36 g/mol
Exact Mass	2055.70
IUPAC Name	1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
SMILES	CC(F)Oc1cccc(-c2nn(C3CC(C)(C#N)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CC(C)(C#N)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CC(F)(F)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.Cc1cc(C(=O)C[C@@]2(C)CCS(=O)(=O)C2)cc2c1c(-c1cccc(OC(C)F)c1)nn2C1CCOCC1
InChI	InChI=1S/C28H33FN2O5S.2C26H27FN4O4S.C24H24F3N3O4S/c1-18-13-21(25(32)16-28(3)9-12-37(33,34)17-28)15-24-26(18)27(30-31(24)22-7-10-35-11-8-22)20-5-4-6-23(14-20)36-19(2)29;21-16(27)35-20-6-4-5-17(7-20)23-24-21(31(30-23)19-9-25(2,10-19)13-28)8-18(12-29-24)22(32)11-26(3)14-36(33,34)15-26;1-14(25)34-18-5-3-4-15(6-18)21-22-19(30(29-21)17-8-24(26,27)9-17)7-16(11-28-22)20(31)10-23(2)12-35(32,33)13-23/h4-6,13-15,19,22H,7-12,16-17H2,1-3H3;24-8,12,16,19H,9-11,14-15H2,1-3H3;3-7,11,14,17H,8-10,12-13H2,1-2H3/t19?,28-;;;/m1.../s1
InChIKey	HQOVHGCSHCZBFT-XMZOEQFXSA-N
XLogP	19.56
TPSA	408.52 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	28
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2057.36
LogP ≤ 5	19.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Analyze 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-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 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

The IUPAC name of 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (CID 163624059) is 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.

What is the SMILES notation for 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

The canonical SMILES for 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is CC(F)Oc1cccc(-c2nn(C3CC(C)(C#N)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CC(C)(C#N)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2nn(C3CC(F)(F)C3)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.Cc1cc(C(=O)C[C@@]2(C)CCS(=O)(=O)C2)cc2c1c(-c1cccc(OC(C)F)c1)nn2C1CCOCC1.

What is the InChIKey of 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

The InChIKey is HQOVHGCSHCZBFT-XMZOEQFXSA-N. The full InChI is InChI=1S/C28H33FN2O5S.2C26H27FN4O4S.C24H24F3N3O4S/c1-18-13-21(25(32)16-28(3)9-12-37(33,34)17-28)15-24-26(18)27(30-31(24)22-7-10-35-11-8-22)20-5-4-6-23(14-20)36-19(2)29;2*1-16(27)35-20-6-4-5-17(7-20)23-24-21(31(30-23)19-9-25(2,10-19)13-28)8-18(12-29-24)22(32)11-26(3)14-36(33,34)15-26;1-14(25)34-18-5-3-4-15(6-18)21-22-19(30(29-21)17-8-24(26,27)9-17)7-16(11-28-22)20(31)10-23(2)12-35(32,33)13-23/h4-6,13-15,19,22H,7-12,16-17H2,1-3H3;2*4-8,12,16,19H,9-11,14-15H2,1-3H3;3-7,11,14,17H,8-10,12-13H2,1-2H3/t19?,28-;;;/m1.../s1.

What are the key properties of 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?

Where does this data come from?

All data for 1-[1-(3,3-difluorocyclobutyl)-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;bis(3-[3-[3-(1-fluoroethoxy)phenyl]-6-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]pyrazolo[4,3-b]pyridin-1-yl]-1-methylcyclobutane-1-carbonitrile);1-[3-[3-(1-fluoroethoxy)phenyl]-4-methyl-1-(oxan-4-yl)indazol-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is sourced from PubChem (CID 163624059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).