2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C33H26F2N6O4 — CID 44529101

IUPAC2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCOc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C33H26F2N6O4/c1-43-26-17-21(18-27(44-2)31(26)45-3)38-33-36-14-13-24(39-33)29-25-12-4-5-15-41(25)40-30(29)19-8-6-9-20(16-19)37-32(42)28-22(34)10-7-11-23(28)35/h4-18H,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyKCKHGNJOTBFCBT-UHFFFAOYSA-N
MW608.61 g/mol
LogP6.76
Rot. Bonds9

About 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529101) has the molecular formula C33H26F2N6O4 and a molecular weight of 608.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44529101
Molecular FormulaC33H26F2N6O4
Molecular Weight608.61 g/mol
Exact Mass608.20
IUPAC Name2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESCOc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C33H26F2N6O4/c1-43-26-17-21(18-27(44-2)31(26)45-3)38-33-36-14-13-24(39-33)29-25-12-4-5-15-41(25)40-30(29)19-8-6-9-20(16-19)37-32(42)28-22(34)10-7-11-23(28)35/h4-18H,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyKCKHGNJOTBFCBT-UHFFFAOYSA-N
XLogP6.76
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529101) is 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc(OC)c1OC.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is KCKHGNJOTBFCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N6O4/c1-43-26-17-21(18-27(44-2)31(26)45-3)38-33-36-14-13-24(39-33)29-25-12-4-5-15-41(25)40-30(29)19-8-6-9-20(16-19)37-32(42)28-22(34)10-7-11-23(28)35/h4-18H,1-3H3,(H,37,42)(H,36,38,39).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 608.61 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).