N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C54H46F4N14O7 — CID 158281865

IUPACN-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(C)(c2cccc(Oc3ccc(OC(F)F)c(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)c3)c2)C1.O=C(Nc1cn[nH]c1-c1cc(Oc2cccc(C3(O)CNC3)c2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C28H25F2N7O3.C26H21F2N7O4/c1-28(15-36(2)16-28)17-5-3-6-18(11-17)39-19-7-8-23(40-27(29)30)20(12-19)24-22(14-32-35-24)34-26(38)21-13-33-37-10-4-9-31-25(21)37;27-25(28)39-21-6-5-17(38-16-4-1-3-15(9-16)26(37)13-29-14-26)10-18(21)22-20(12-31-34-22)33-24(36)19-11-32-35-8-2-7-30-23(19)35/h3-14,27H,15-16H2,1-2H3,(H,32,35)(H,34,38);1-12,25,29,37H,13-14H2,(H,31,34)(H,33,36)
InChIKeyGKHUIYWFMQOYJQ-UHFFFAOYSA-N
MW1079.04 g/mol
LogP8.52
Rot. Bonds16

About N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158281865) has the molecular formula C54H46F4N14O7 and a molecular weight of 1079.04 g/mol. Its IUPAC name is N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158281865
Molecular FormulaC54H46F4N14O7
Molecular Weight1079.04 g/mol
Exact Mass1078.36
IUPAC NameN-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(C)(c2cccc(Oc3ccc(OC(F)F)c(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)c3)c2)C1.O=C(Nc1cn[nH]c1-c1cc(Oc2cccc(C3(O)CNC3)c2)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C28H25F2N7O3.C26H21F2N7O4/c1-28(15-36(2)16-28)17-5-3-6-18(11-17)39-19-7-8-23(40-27(29)30)20(12-19)24-22(14-32-35-24)34-26(38)21-13-33-37-10-4-9-31-25(21)37;27-25(28)39-21-6-5-17(38-16-4-1-3-15(9-16)26(37)13-29-14-26)10-18(21)22-20(12-31-34-22)33-24(36)19-11-32-35-8-2-7-30-23(19)35/h3-14,27H,15-16H2,1-2H3,(H,32,35)(H,34,38);1-12,25,29,37H,13-14H2,(H,31,34)(H,33,36)
InChIKeyGKHUIYWFMQOYJQ-UHFFFAOYSA-N
XLogP8.52
TPSA248.36 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.04
LogP ≤ 58.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158281865) is N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(C)(c2cccc(Oc3ccc(OC(F)F)c(-c4[nH]ncc4NC(=O)c4cnn5cccnc45)c3)c2)C1.O=C(Nc1cn[nH]c1-c1cc(Oc2cccc(C3(O)CNC3)c2)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GKHUIYWFMQOYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O3.C26H21F2N7O4/c1-28(15-36(2)16-28)17-5-3-6-18(11-17)39-19-7-8-23(40-27(29)30)20(12-19)24-22(14-32-35-24)34-26(38)21-13-33-37-10-4-9-31-25(21)37;27-25(28)39-21-6-5-17(38-16-4-1-3-15(9-16)26(37)13-29-14-26)10-18(21)22-20(12-31-34-22)33-24(36)19-11-32-35-8-2-7-30-23(19)35/h3-14,27H,15-16H2,1-2H3,(H,32,35)(H,34,38);1-12,25,29,37H,13-14H2,(H,31,34)(H,33,36).
What are the key properties of N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1079.04 g/mol, XLogP of 8.52, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(difluoromethoxy)-5-[3-(1,3-dimethylazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-[2-(difluoromethoxy)-5-[3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158281865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).