N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide

C26H23Cl2F2N5O3 — CID 166631580

IUPACN-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OC(F)(F)C(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)cc1
InChIInChI=1S/C26H23Cl2F2N5O3/c1-14-3-5-15(6-4-14)38-26(29,30)25(37)31-12-21(36)35-10-8-19-17(13-35)22-16(20-7-9-34(2)33-20)11-18(27)23(28)24(22)32-19/h3-7,9,11,32H,8,10,12-13H2,1-2H3,(H,31,37)
InChIKeyHLSDREPYQOVXEQ-UHFFFAOYSA-N
MW562.40 g/mol
LogP4.86
Rot. Bonds6

About N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide

N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide (PubChem CID 166631580) has the molecular formula C26H23Cl2F2N5O3 and a molecular weight of 562.40 g/mol. Its IUPAC name is N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide
PubChem CID166631580
Molecular FormulaC26H23Cl2F2N5O3
Molecular Weight562.40 g/mol
Exact Mass561.11
IUPAC NameN-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OC(F)(F)C(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)cc1
InChIInChI=1S/C26H23Cl2F2N5O3/c1-14-3-5-15(6-4-14)38-26(29,30)25(37)31-12-21(36)35-10-8-19-17(13-35)22-16(20-7-9-34(2)33-20)11-18(27)23(28)24(22)32-19/h3-7,9,11,32H,8,10,12-13H2,1-2H3,(H,31,37)
InChIKeyHLSDREPYQOVXEQ-UHFFFAOYSA-N
XLogP4.86
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide (CID 166631580) is N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide is Cc1ccc(OC(F)(F)C(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)cc1.
What is the InChIKey of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide?
The InChIKey is HLSDREPYQOVXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2N5O3/c1-14-3-5-15(6-4-14)38-26(29,30)25(37)31-12-21(36)35-10-8-19-17(13-35)22-16(20-7-9-34(2)33-20)11-18(27)23(28)24(22)32-19/h3-7,9,11,32H,8,10,12-13H2,1-2H3,(H,31,37).
What are the key properties of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide?
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide has a molecular weight of 562.40 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2,2-difluoro-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 166631580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).