1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C100H109F2N21O8S2 — CID 158569577

About 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 158569577) has the molecular formula C100H109F2N21O8S2 and a molecular weight of 1835.24 g/mol. Its IUPAC name is 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• PubChem CID: 158569577
• Molecular Formula: C100H109F2N21O8S2
• Molecular Weight: 1835.24 g/mol
• Exact Mass: 1833.82
• IUPAC Name: 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• SMILES: CC(=O)N1CCc2c(c(-n3c(C)cc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(C(=O)c3ccc(-c4cnn(C)c4)cc3)nn2C)C1.CC(=O)N1CCc2c(c(C3=CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.CCC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnc(C)s5)ncc34)nn2C2CCS(=O)CC2)C1
• InChI: InChI=1S/C27H30F2N6O2.C27H29N5O2S2.C26H29N5O2.C20H21N5O2/c1-16-10-18-11-21(19-13-30-32(3)14-19)22(26(28)29)12-25(18)34(16)27-23-15-33(17(2)36)7-4-24(23)35(31-27)20-5-8-37-9-6-20;1-3-26(33)31-10-7-24-22(16-31)27(30-32(24)19-8-11-36(34)12-9-19)20-6-4-5-18-13-23(29-14-21(18)20)25-15-28-17(2)35-25;1-17(32)30-10-8-25-24(15-30)26(28-31(25)21-9-11-33-16-21)23-5-3-4-19-12-18(6-7-22(19)23)20-13-27-29(2)14-20;1-13(26)25-9-8-18-17(12-25)19(22-24(18)3)20(27)15-6-4-14(5-7-15)16-10-21-23(2)11-16/h10-14,20,26H,4-9,15H2,1-3H3;4-6,13-15,19H,3,7-12,16H2,1-2H3;5-7,12-14,21H,3-4,8-11,15-16H2,1-2H3;4-7,10-11H,8-9,12H2,1-3H3/t;;21-;/m..0./s1
• InChIKey: HRXLMSTWAQUGAD-CALOKMFDSA-N
• XLogP: 15.12
• TPSA: 289.29 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.24
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 158569577) is 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CC(=O)N1CCc2c(c(-n3c(C)cc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.CC(=O)N1CCc2c(c(C(=O)c3ccc(-c4cnn(C)c4)cc3)nn2C)C1.CC(=O)N1CCc2c(c(C3=CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.CCC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnc(C)s5)ncc34)nn2C2CCS(=O)CC2)C1.

What is the InChIKey of 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The InChIKey is HRXLMSTWAQUGAD-CALOKMFDSA-N. The full InChI is InChI=1S/C27H30F2N6O2.C27H29N5O2S2.C26H29N5O2.C20H21N5O2/c1-16-10-18-11-21(19-13-30-32(3)14-19)22(26(28)29)12-25(18)34(16)27-23-15-33(17(2)36)7-4-24(23)35(31-27)20-5-8-37-9-6-20;1-3-26(33)31-10-7-24-22(16-31)27(30-32(24)19-8-11-36(34)12-9-19)20-6-4-5-18-13-23(29-14-21(18)20)25-15-28-17(2)35-25;1-17(32)30-10-8-25-24(15-30)26(28-31(25)21-9-11-33-16-21)23-5-3-4-19-12-18(6-7-22(19)23)20-13-27-29(2)14-20;1-13(26)25-9-8-18-17(12-25)19(22-24(18)3)20(27)15-6-4-14(5-7-15)16-10-21-23(2)11-16/h10-14,20,26H,4-9,15H2,1-3H3;4-6,13-15,19H,3,7-12,16H2,1-2H3;5-7,12-14,21H,3-4,8-11,15-16H2,1-2H3;4-7,10-11H,8-9,12H2,1-3H3/t;;21-;/m..0./s1.

What are the key properties of 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 1835.24 g/mol, XLogP of 15.12, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indol-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydronaphthalen-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-1-(1-oxothian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 158569577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).