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

C35H27F2N7O3 — CID 44529350

IUPAC2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C35H27F2N7O3/c36-26-7-4-8-27(37)30(26)33(45)39-25-6-3-5-23(21-25)32-31(29-9-1-2-16-44(29)42-32)28-14-15-38-35(41-28)40-24-12-10-22(11-13-24)34(46)43-17-19-47-20-18-43/h1-16,21H,17-20H2,(H,39,45)(H,38,40,41)
InChIKeyWHTBHYCUHRUUHZ-UHFFFAOYSA-N
MW631.64 g/mol
LogP6.20
Rot. Bonds7

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

2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529350) has the molecular formula C35H27F2N7O3 and a molecular weight of 631.64 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44529350
Molecular FormulaC35H27F2N7O3
Molecular Weight631.64 g/mol
Exact Mass631.21
IUPAC Name2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C35H27F2N7O3/c36-26-7-4-8-27(37)30(26)33(45)39-25-6-3-5-23(21-25)32-31(29-9-1-2-16-44(29)42-32)28-14-15-38-35(41-28)40-24-12-10-22(11-13-24)34(46)43-17-19-47-20-18-43/h1-16,21H,17-20H2,(H,39,45)(H,38,40,41)
InChIKeyWHTBHYCUHRUUHZ-UHFFFAOYSA-N
XLogP6.20
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529350) is 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]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-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is WHTBHYCUHRUUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2N7O3/c36-26-7-4-8-27(37)30(26)33(45)39-25-6-3-5-23(21-25)32-31(29-9-1-2-16-44(29)42-32)28-14-15-38-35(41-28)40-24-12-10-22(11-13-24)34(46)43-17-19-47-20-18-43/h1-16,21H,17-20H2,(H,39,45)(H,38,40,41).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 631.64 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).