5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one

C26H29ClN6O2 — CID 155297847

IUPAC5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
SMILESCC(C)n1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1
InChIInChI=1S/C26H29ClN6O2/c1-17(2)32-16-18(13-29-32)24(34)31-9-7-30(8-10-31)20-12-21(15-28-14-20)33-25(35)22-6-5-19(27)11-23(22)26(33,3)4/h5-6,11-17H,7-10H2,1-4H3
InChIKeyYMRYRPSJPMACMZ-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.37
Rot. Bonds4

About 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one (PubChem CID 155297847) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
PubChem CID155297847
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
SMILESCC(C)n1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1
InChIInChI=1S/C26H29ClN6O2/c1-17(2)32-16-18(13-29-32)24(34)31-9-7-30(8-10-31)20-12-21(15-28-14-20)33-25(35)22-6-5-19(27)11-23(22)26(33,3)4/h5-6,11-17H,7-10H2,1-4H3
InChIKeyYMRYRPSJPMACMZ-UHFFFAOYSA-N
XLogP4.37
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 130245574
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704
5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
CID 155297861
2-[6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyridine-3-carbonitrile
CID 121270105
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 130226662
2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86343477
5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 163942618
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
CID 86686009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one (CID 155297847) is 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one is CC(C)n1cc(C(=O)N2CCN(c3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)CC2)cn1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
The InChIKey is YMRYRPSJPMACMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-17(2)32-16-18(13-29-32)24(34)31-9-7-30(8-10-31)20-12-21(15-28-14-20)33-25(35)22-6-5-19(27)11-23(22)26(33,3)4/h5-6,11-17H,7-10H2,1-4H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one has a molecular weight of 493.01 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 155297847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).