3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C50H57F6N15O5S — CID 139398913

IUPAC3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(CCNC(=O)N5CCc6c(c(Nc7cc(C(F)F)c(-c8cnn(C)c8)cc7F)nn6C6CCN(C(C)=O)CC6)C5)c4)cc3F)nn2C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C50H57F6N15O5S/c1-28(72)66-11-4-31(5-12-66)70-43-7-14-68(27-38(43)48(63-70)62-41-20-35(45(53)54)33(18-39(41)51)29-22-59-65(3)24-29)50(74)58-10-15-69-25-30(23-60-69)34-19-40(52)42(21-36(34)46(55)56)61-47-37-26-67(49(73)57-2)13-6-44(37)71(64-47)32-8-16-77(75,76)17-9-32/h18-25,31-32,45-46H,4-17,26-27H2,1-3H3,(H,57,73)(H,58,74)(H,61,64)(H,62,63)
InChIKeyLXAZOEYJGRZQKT-UHFFFAOYSA-N
MW1094.16 g/mol
LogP7.38
Rot. Bonds13

About 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 139398913) has the molecular formula C50H57F6N15O5S and a molecular weight of 1094.16 g/mol. Its IUPAC name is 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID139398913
Molecular FormulaC50H57F6N15O5S
Molecular Weight1094.16 g/mol
Exact Mass1093.43
IUPAC Name3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(CCNC(=O)N5CCc6c(c(Nc7cc(C(F)F)c(-c8cnn(C)c8)cc7F)nn6C6CCN(C(C)=O)CC6)C5)c4)cc3F)nn2C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C50H57F6N15O5S/c1-28(72)66-11-4-31(5-12-66)70-43-7-14-68(27-38(43)48(63-70)62-41-20-35(45(53)54)33(18-39(41)51)29-22-59-65(3)24-29)50(74)58-10-15-69-25-30(23-60-69)34-19-40(52)42(21-36(34)46(55)56)61-47-37-26-67(49(73)57-2)13-6-44(37)71(64-47)32-8-16-77(75,76)17-9-32/h18-25,31-32,45-46H,4-17,26-27H2,1-3H3,(H,57,73)(H,58,74)(H,61,64)(H,62,63)
InChIKeyLXAZOEYJGRZQKT-UHFFFAOYSA-N
XLogP7.38
TPSA214.47 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.16
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 139398913) is 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(Nc3cc(C(F)F)c(-c4cnn(CCNC(=O)N5CCc6c(c(Nc7cc(C(F)F)c(-c8cnn(C)c8)cc7F)nn6C6CCN(C(C)=O)CC6)C5)c4)cc3F)nn2C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is LXAZOEYJGRZQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57F6N15O5S/c1-28(72)66-11-4-31(5-12-66)70-43-7-14-68(27-38(43)48(63-70)62-41-20-35(45(53)54)33(18-39(41)51)29-22-59-65(3)24-29)50(74)58-10-15-69-25-30(23-60-69)34-19-40(52)42(21-36(34)46(55)56)61-47-37-26-67(49(73)57-2)13-6-44(37)71(64-47)32-8-16-77(75,76)17-9-32/h18-25,31-32,45-46H,4-17,26-27H2,1-3H3,(H,57,73)(H,58,74)(H,61,64)(H,62,63).
What are the key properties of 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 1094.16 g/mol, XLogP of 7.38, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[[1-(1-acetylpiperidin-4-yl)-3-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]-5-(difluoromethyl)-2-fluoroanilino]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 139398913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).