N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide

C28H25F2N7O3 — CID 137254613

IUPACN-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4cc(NC(C)=O)ncc4C)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H25F2N7O3/c1-4-40-17-9-20(29)19(21(30)10-17)14-37-23-8-6-5-7-18(23)26(36-37)28-32-13-24(39)27(35-28)34-22-11-25(33-16(3)38)31-12-15(22)2/h5-13,39H,4,14H2,1-3H3,(H2,31,32,33,34,35,38)
InChIKeyXHGHGRNPCCOXSC-UHFFFAOYSA-N
MW545.55 g/mol
LogP5.33
Rot. Bonds8

About N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide (PubChem CID 137254613) has the molecular formula C28H25F2N7O3 and a molecular weight of 545.55 g/mol. Its IUPAC name is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
PubChem CID137254613
Molecular FormulaC28H25F2N7O3
Molecular Weight545.55 g/mol
Exact Mass545.20
IUPAC NameN-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4cc(NC(C)=O)ncc4C)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H25F2N7O3/c1-4-40-17-9-20(29)19(21(30)10-17)14-37-23-8-6-5-7-18(23)26(36-37)28-32-13-24(39)27(35-28)34-22-11-25(33-16(3)38)31-12-15(22)2/h5-13,39H,4,14H2,1-3H3,(H2,31,32,33,34,35,38)
InChIKeyXHGHGRNPCCOXSC-UHFFFAOYSA-N
XLogP5.33
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide with MolForge

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Related Compounds

4-Aminopyrazole quinazoline, 7
CID 25138095
4-Aminopyrazole quinazoline, 8
CID 25138096
2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
CID 72202696
[3-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methanol
CID 72202697
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-9
CID 86580571
US9765058, Example 2-2-10
CID 86580572
N,N-dimethyl-2-[(4-{[1-(pyridin-2-ylmethyl)-1H-indazol-5-yl]amino}quinazolin-5-yl)oxy]acetamide
CID 16117089

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide (CID 137254613) is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide is CCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4cc(NC(C)=O)ncc4C)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?
The InChIKey is XHGHGRNPCCOXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O3/c1-4-40-17-9-20(29)19(21(30)10-17)14-37-23-8-6-5-7-18(23)26(36-37)28-32-13-24(39)27(35-28)34-22-11-25(33-16(3)38)31-12-15(22)2/h5-13,39H,4,14H2,1-3H3,(H2,31,32,33,34,35,38).
What are the key properties of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide?
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide has a molecular weight of 545.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 137254613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).