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

C45H50F4N14O4 — CID 139398434

IUPAC3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-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(Nc7ccc(-c8cnn(C)c8)cc7F)nn6[C@H]6CCOC6)C5)c4)cc3F)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C45H50F4N14O4/c1-50-44(64)59-10-5-39-33(22-59)43(57-63(39)30-8-14-67-25-30)55-38-17-32(41(48)49)31(16-36(38)47)28-19-53-61(21-28)12-9-51-45(65)60-11-6-40-34(23-60)42(56-62(40)29-7-13-66-24-29)54-37-4-3-26(15-35(37)46)27-18-52-58(2)20-27/h3-4,15-21,29-30,41H,5-14,22-25H2,1-2H3,(H,50,64)(H,51,65)(H,54,56)(H,55,57)/t29-,30-/m0/s1
InChIKeyVGKUKQMQXPSDCV-KYJUHHDHSA-N
MW926.98 g/mol
LogP6.43
Rot. Bonds12

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

3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 139398434) has the molecular formula C45H50F4N14O4 and a molecular weight of 926.98 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID139398434
Molecular FormulaC45H50F4N14O4
Molecular Weight926.98 g/mol
Exact Mass926.41
IUPAC Name3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-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(Nc7ccc(-c8cnn(C)c8)cc7F)nn6[C@H]6CCOC6)C5)c4)cc3F)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C45H50F4N14O4/c1-50-44(64)59-10-5-39-33(22-59)43(57-63(39)30-8-14-67-25-30)55-38-17-32(41(48)49)31(16-36(38)47)28-19-53-61(21-28)12-9-51-45(65)60-11-6-40-34(23-60)42(56-62(40)29-7-13-66-24-29)54-37-4-3-26(15-35(37)46)27-18-52-58(2)20-27/h3-4,15-21,29-30,41H,5-14,22-25H2,1-2H3,(H,50,64)(H,51,65)(H,54,56)(H,55,57)/t29-,30-/m0/s1
InChIKeyVGKUKQMQXPSDCV-KYJUHHDHSA-N
XLogP6.43
TPSA178.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.98
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-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-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 139398434) is 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-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(Nc7ccc(-c8cnn(C)c8)cc7F)nn6[C@H]6CCOC6)C5)c4)cc3F)nn2[C@H]2CCOC2)C1.
What is the InChIKey of 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is VGKUKQMQXPSDCV-KYJUHHDHSA-N. The full InChI is InChI=1S/C45H50F4N14O4/c1-50-44(64)59-10-5-39-33(22-59)43(57-63(39)30-8-14-67-25-30)55-38-17-32(41(48)49)31(16-36(38)47)28-19-53-61(21-28)12-9-51-45(65)60-11-6-40-34(23-60)42(56-62(40)29-7-13-66-24-29)54-37-4-3-26(15-35(37)46)27-18-52-58(2)20-27/h3-4,15-21,29-30,41H,5-14,22-25H2,1-2H3,(H,50,64)(H,51,65)(H,54,56)(H,55,57)/t29-,30-/m0/s1.
What are the key properties of 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 926.98 g/mol, XLogP of 6.43, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2-fluoro-4-[1-[2-[[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]ethyl]pyrazol-4-yl]anilino]-N-methyl-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 139398434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).