N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C28H25F2N7O4 — CID 118974944

IUPACN-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc1Nc1ccnc(NC(C)=O)c1
InChIInChI=1S/C28H25F2N7O4/c1-16(39)33-25-11-17(7-8-31-25)34-27-24(40-2)14-32-28(35-27)26-19-5-3-4-6-23(19)37(36-26)15-20-21(29)12-18(13-22(20)30)41-10-9-38/h3-8,11-14,38H,9-10,15H2,1-2H3,(H2,31,32,33,34,35,39)
InChIKeyBIOPPPLFVKPPSV-UHFFFAOYSA-N
MW561.55 g/mol
LogP4.30
Rot. Bonds10

About N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 118974944) has the molecular formula C28H25F2N7O4 and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID118974944
Molecular FormulaC28H25F2N7O4
Molecular Weight561.55 g/mol
Exact Mass561.19
IUPAC NameN-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCOc1cnc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc1Nc1ccnc(NC(C)=O)c1
InChIInChI=1S/C28H25F2N7O4/c1-16(39)33-25-11-17(7-8-31-25)34-27-24(40-2)14-32-28(35-27)26-19-5-3-4-6-23(19)37(36-26)15-20-21(29)12-18(13-22(20)30)41-10-9-38/h3-8,11-14,38H,9-10,15H2,1-2H3,(H2,31,32,33,34,35,39)
InChIKeyBIOPPPLFVKPPSV-UHFFFAOYSA-N
XLogP4.30
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[2-[1-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 137254615
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
N-[4-[[2-[1-[(4-ethoxy-2-fluoro-6-methylphenyl)methyl]indazol-3-yl]-5-(3-hydroxypropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 145043647
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962548
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-amine
CID 118974869
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
2-[3,5-difluoro-4-[[3-[4-[(2-fluoro-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 140811159
1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158191378

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 118974944) is N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide is COc1cnc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc1Nc1ccnc(NC(C)=O)c1.
What is the InChIKey of N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is BIOPPPLFVKPPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O4/c1-16(39)33-25-11-17(7-8-31-25)34-27-24(40-2)14-32-28(35-27)26-19-5-3-4-6-23(19)37(36-26)15-20-21(29)12-18(13-22(20)30)41-10-9-38/h3-8,11-14,38H,9-10,15H2,1-2H3,(H2,31,32,33,34,35,39).
What are the key properties of N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 561.55 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 118974944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).