3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide

C27H24F2N6O2 — CID 171469080

IUPAC3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1CCC(n2cc3ccc(-c4ncc5cc[nH]c5n4)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C27H24F2N6O2/c28-21-9-19(10-22(29)24(21)36)27(37)32-12-15-1-5-20(6-2-15)35-14-18-4-3-16(11-23(18)34-35)25-31-13-17-7-8-30-26(17)33-25/h3-4,7-11,13-15,20,36H,1-2,5-6,12H2,(H,32,37)(H,30,31,33)
InChIKeyCKCFCYUPAIRAKC-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.12
Rot. Bonds5

About 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide

3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide (PubChem CID 171469080) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
PubChem CID171469080
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1CCC(n2cc3ccc(-c4ncc5cc[nH]c5n4)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C27H24F2N6O2/c28-21-9-19(10-22(29)24(21)36)27(37)32-12-15-1-5-20(6-2-15)35-14-18-4-3-16(11-23(18)34-35)25-31-13-17-7-8-30-26(17)33-25/h3-4,7-11,13-15,20,36H,1-2,5-6,12H2,(H,32,37)(H,30,31,33)
InChIKeyCKCFCYUPAIRAKC-UHFFFAOYSA-N
XLogP5.12
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 15958186
2-[(1S)-1-[[5-(3-fluoro-2-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776507
N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
US9999619, Example 7
CID 53379678
US9999619, Example 297
CID 67391398
US9999619, Example 296
CID 67391468
US9999619, Example 323
CID 67391595
US9999619, Example 322
CID 67392301
US10695337, Example 296
CID 137355432
US20240150334, Example 43
CID 171469092
US20240150334, Example 36
CID 171469287
Hsd17B13-IN-103
CID 171469320

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?
The IUPAC name of 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide (CID 171469080) is 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide is O=C(NCC1CCC(n2cc3ccc(-c4ncc5cc[nH]c5n4)cc3n2)CC1)c1cc(F)c(O)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?
The InChIKey is CKCFCYUPAIRAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c28-21-9-19(10-22(29)24(21)36)27(37)32-12-15-1-5-20(6-2-15)35-14-18-4-3-16(11-23(18)34-35)25-31-13-17-7-8-30-26(17)33-25/h3-4,7-11,13-15,20,36H,1-2,5-6,12H2,(H,32,37)(H,30,31,33).
What are the key properties of 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide?
3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide has a molecular weight of 502.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-hydroxy-N-[[4-[6-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)indazol-2-yl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 171469080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).