N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C33H25ClF2N6O3 — CID 44529396

IUPACN-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCOCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl
InChIInChI=1S/C33H25ClF2N6O3/c1-44-16-17-45-28-12-11-22(19-23(28)34)39-33-37-14-13-26(40-33)30-27-10-2-3-15-42(27)41-31(30)20-6-4-7-21(18-20)38-32(43)29-24(35)8-5-9-25(29)36/h2-15,18-19H,16-17H2,1H3,(H,38,43)(H,37,39,40)
InChIKeyMTSQFRNLEZFOKG-UHFFFAOYSA-N
MW627.05 g/mol
LogP7.41
Rot. Bonds10

About N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44529396) has the molecular formula C33H25ClF2N6O3 and a molecular weight of 627.05 g/mol. Its IUPAC name is N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44529396
Molecular FormulaC33H25ClF2N6O3
Molecular Weight627.05 g/mol
Exact Mass626.16
IUPAC NameN-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCOCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl
InChIInChI=1S/C33H25ClF2N6O3/c1-44-16-17-45-28-12-11-22(19-23(28)34)39-33-37-14-13-26(40-33)30-27-10-2-3-15-42(27)41-31(30)20-6-4-7-21(18-20)38-32(43)29-24(35)8-5-9-25(29)36/h2-15,18-19H,16-17H2,1H3,(H,38,43)(H,37,39,40)
InChIKeyMTSQFRNLEZFOKG-UHFFFAOYSA-N
XLogP7.41
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44529396) is N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is COCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1Cl.
What is the InChIKey of N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is MTSQFRNLEZFOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF2N6O3/c1-44-16-17-45-28-12-11-22(19-23(28)34)39-33-37-14-13-26(40-33)30-27-10-2-3-15-42(27)41-31(30)20-6-4-7-21(18-20)38-32(43)29-24(35)8-5-9-25(29)36/h2-15,18-19H,16-17H2,1H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 627.05 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-chloro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44529396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).