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

C27H20F5N7O3 — CID 137254615

IUPACN-[4-[[2-[1-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3nn(Cc4c(F)cc(OCC(F)(F)F)cc4F)c4ccccc34)ncc2O)ccn1
InChIInChI=1S/C27H20F5N7O3/c1-14(40)35-23-8-15(6-7-33-23)36-25-22(41)11-34-26(37-25)24-17-4-2-3-5-21(17)39(38-24)12-18-19(28)9-16(10-20(18)29)42-13-27(30,31)32/h2-11,41H,12-13H2,1H3,(H2,33,34,35,36,37,40)
InChIKeyLSDUMQUHOGQNLH-UHFFFAOYSA-N
MW585.49 g/mol
LogP5.56
Rot. Bonds8

About 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

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 (PubChem CID 137254615) has the molecular formula C27H20F5N7O3 and a molecular weight of 585.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[[2-[1-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID137254615
Molecular FormulaC27H20F5N7O3
Molecular Weight585.49 g/mol
Exact Mass585.15
IUPAC NameN-[4-[[2-[1-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3nn(Cc4c(F)cc(OCC(F)(F)F)cc4F)c4ccccc34)ncc2O)ccn1
InChIInChI=1S/C27H20F5N7O3/c1-14(40)35-23-8-15(6-7-33-23)36-25-22(41)11-34-26(37-25)24-17-4-2-3-5-21(17)39(38-24)12-18-19(28)9-16(10-20(18)29)42-13-27(30,31)32/h2-11,41H,12-13H2,1H3,(H2,33,34,35,36,37,40)
InChIKeyLSDUMQUHOGQNLH-UHFFFAOYSA-N
XLogP5.56
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
N-[4-[[2-[1-[(2,6-difluoro-4-hydroxyphenyl)methyl]indazol-3-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]amino]-2-pyridinyl]acetamide;methane
CID 145043285
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
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
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
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-[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
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 145043375
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-2-ethylindol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
CID 145043648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(Nc2nc(-c3nn(Cc4c(F)cc(OCC(F)(F)F)cc4F)c4ccccc34)ncc2O)ccn1.
What is the InChIKey of 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?
The InChIKey is LSDUMQUHOGQNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N7O3/c1-14(40)35-23-8-15(6-7-33-23)36-25-22(41)11-34-26(37-25)24-17-4-2-3-5-21(17)39(38-24)12-18-19(28)9-16(10-20(18)29)42-13-27(30,31)32/h2-11,41H,12-13H2,1H3,(H2,33,34,35,36,37,40).
What are the key properties of 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?
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 has a molecular weight of 585.49 g/mol, XLogP of 5.56, 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-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 137254615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).