[6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone

C28H28ClF2N5O2 — CID 57378746

IUPAC[6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(-c2ccnc(C(C)(C)O)n2)c2cc(C(=O)N3CCN(Cc4ccc(F)cc4F)CC3)c(Cl)cc21
InChIInChI=1S/C28H28ClF2N5O2/c1-28(2,38)27-32-7-6-24(33-27)21-16-34(3)25-14-22(29)20(13-19(21)25)26(37)36-10-8-35(9-11-36)15-17-4-5-18(30)12-23(17)31/h4-7,12-14,16,38H,8-11,15H2,1-3H3
InChIKeyHMVSQFCDFSCOHV-UHFFFAOYSA-N
MW540.01 g/mol
LogP4.75
Rot. Bonds5

About [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone

[6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 57378746) has the molecular formula C28H28ClF2N5O2 and a molecular weight of 540.01 g/mol. Its IUPAC name is [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID57378746
Molecular FormulaC28H28ClF2N5O2
Molecular Weight540.01 g/mol
Exact Mass539.19
IUPAC Name[6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(-c2ccnc(C(C)(C)O)n2)c2cc(C(=O)N3CCN(Cc4ccc(F)cc4F)CC3)c(Cl)cc21
InChIInChI=1S/C28H28ClF2N5O2/c1-28(2,38)27-32-7-6-24(33-27)21-16-34(3)25-14-22(29)20(13-19(21)25)26(37)36-10-8-35(9-11-36)15-17-4-5-18(30)12-23(17)31/h4-7,12-14,16,38H,8-11,15H2,1-3H3
InChIKeyHMVSQFCDFSCOHV-UHFFFAOYSA-N
XLogP4.75
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.01
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone
CID 24735217
(3-aminopyrazin-2-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 39009137
[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 57377434
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505005
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028709
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 19478973
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
CID 121290910
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518944

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone (CID 57378746) is [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone is Cn1cc(-c2ccnc(C(C)(C)O)n2)c2cc(C(=O)N3CCN(Cc4ccc(F)cc4F)CC3)c(Cl)cc21.
What is the InChIKey of [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HMVSQFCDFSCOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O2/c1-28(2,38)27-32-7-6-24(33-27)21-16-34(3)25-14-22(29)20(13-19(21)25)26(37)36-10-8-35(9-11-36)15-17-4-5-18(30)12-23(17)31/h4-7,12-14,16,38H,8-11,15H2,1-3H3.
What are the key properties of [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?
[6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 540.01 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1-methylindol-5-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57378746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).