N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide

C35H31F2N7O2 — CID 11621459

IUPACN-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c2)c1F
InChIInChI=1S/C35H31F2N7O2/c1-22-13-14-27(36)30(32(22)37)34(45)39-24-9-6-8-23(20-24)33-31(29-12-4-5-17-44(29)42-33)28-15-16-38-35(41-28)40-25-10-7-11-26(21-25)46-19-18-43(2)3/h4-17,20-21H,18-19H2,1-3H3,(H,39,45)(H,38,40,41)
InChIKeyQJKCREIRGPWSAX-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.98
Rot. Bonds10

About N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide

N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide (PubChem CID 11621459) has the molecular formula C35H31F2N7O2 and a molecular weight of 619.68 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide
PubChem CID11621459
Molecular FormulaC35H31F2N7O2
Molecular Weight619.68 g/mol
Exact Mass619.25
IUPAC NameN-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c2)c1F
InChIInChI=1S/C35H31F2N7O2/c1-22-13-14-27(36)30(32(22)37)34(45)39-24-9-6-8-23(20-24)33-31(29-12-4-5-17-44(29)42-33)28-15-16-38-35(41-28)40-25-10-7-11-26(21-25)46-19-18-43(2)3/h4-17,20-21H,18-19H2,1-3H3,(H,39,45)(H,38,40,41)
InChIKeyQJKCREIRGPWSAX-UHFFFAOYSA-N
XLogP6.98
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide (CID 11621459) is N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2cccc(-c3nn4ccccc4c3-c3ccnc(Nc4cccc(OCCN(C)C)c4)n3)c2)c1F.
What is the InChIKey of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide?
The InChIKey is QJKCREIRGPWSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O2/c1-22-13-14-27(36)30(32(22)37)34(45)39-24-9-6-8-23(20-24)33-31(29-12-4-5-17-44(29)42-33)28-15-16-38-35(41-28)40-25-10-7-11-26(21-25)46-19-18-43(2)3/h4-17,20-21H,18-19H2,1-3H3,(H,39,45)(H,38,40,41).
What are the key properties of N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide?
N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide has a molecular weight of 619.68 g/mol, XLogP of 6.98, 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-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 11621459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).