N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide

C27H27F2N5O2 — CID 171469374

IUPACN-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3ccc(-c4cnn5c4CCC5)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C27H27F2N5O2/c28-22-10-19(11-23(29)26(22)35)27(36)30-13-16-3-7-20(8-4-16)34-15-18-6-5-17(12-24(18)32-34)21-14-31-33-9-1-2-25(21)33/h5-6,10-12,14-16,20,35H,1-4,7-9,13H2,(H,30,36)
InChIKeyJEXKLQAFKJFAAL-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.99
Rot. Bonds5

About N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide

N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide (PubChem CID 171469374) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
PubChem CID171469374
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC NameN-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide
SMILESO=C(NCC1CCC(n2cc3ccc(-c4cnn5c4CCC5)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C27H27F2N5O2/c28-22-10-19(11-23(29)26(22)35)27(36)30-13-16-3-7-20(8-4-16)34-15-18-6-5-17(12-24(18)32-34)21-14-31-33-9-1-2-25(21)33/h5-6,10-12,14-16,20,35H,1-4,7-9,13H2,(H,30,36)
InChIKeyJEXKLQAFKJFAAL-UHFFFAOYSA-N
XLogP4.99
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide with MolForge

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Related Compounds

US20240150334, Example 43
CID 171469092
US20240150334, Example 56
CID 171469118
US20240150334, Example 36
CID 171469287
Hsd17B13-IN-103
CID 171469320
US20240150334, Example 49
CID 171503794
US20240150334, Example 10
CID 171469076
US20240150334, Example 63
CID 171469079
US20240150334, Example 81
CID 171469086
US20240150334, Example 106
CID 171469087
US20240150334, Example 24
CID 171469089
US20240150334, Example 71
CID 171469091
US20240150334, Example 26
CID 171469096

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide (CID 171469374) is N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide is O=C(NCC1CCC(n2cc3ccc(-c4cnn5c4CCC5)cc3n2)CC1)c1cc(F)c(O)c(F)c1.
What is the InChIKey of N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
The InChIKey is JEXKLQAFKJFAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c28-22-10-19(11-23(29)26(22)35)27(36)30-13-16-3-7-20(8-4-16)34-15-18-6-5-17(12-24(18)32-34)21-14-31-33-9-1-2-25(21)33/h5-6,10-12,14-16,20,35H,1-4,7-9,13H2,(H,30,36).
What are the key properties of N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide?
N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide has a molecular weight of 491.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indazol-2-yl]cyclohexyl]methyl]-3,5-difluoro-4-hydroxybenzamide is sourced from PubChem (CID 171469374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).