5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one

C23H23ClN6O2 — CID 86294704

IUPAC5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
SMILESCn1cc(C(=O)N2CC(Nc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)cn1
InChIInChI=1S/C23H23ClN6O2/c1-23(2)20-6-15(24)4-5-19(20)22(32)30(23)18-7-16(9-25-10-18)27-17-12-29(13-17)21(31)14-8-26-28(3)11-14/h4-11,17,27H,12-13H2,1-3H3
InChIKeyFWQVMONBGFCTPW-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.30
Rot. Bonds4

About 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one (PubChem CID 86294704) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
PubChem CID86294704
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
SMILESCn1cc(C(=O)N2CC(Nc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)cn1
InChIInChI=1S/C23H23ClN6O2/c1-23(2)20-6-15(24)4-5-19(20)22(32)30(23)18-7-16(9-25-10-18)27-17-12-29(13-17)21(31)14-8-26-28(3)11-14/h4-11,17,27H,12-13H2,1-3H3
InChIKeyFWQVMONBGFCTPW-UHFFFAOYSA-N
XLogP3.30
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86343092
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
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-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 130245574
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342703
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442
2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 163939597
5-chloro-2-[5-[(1-propanoylazetidin-3-yl)amino]-3-pyridinyl]-3H-isoindol-1-one
CID 86343093
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one (CID 86294704) is 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one is Cn1cc(C(=O)N2CC(Nc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)cn1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
The InChIKey is FWQVMONBGFCTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-23(2)20-6-15(24)4-5-19(20)22(32)30(23)18-7-16(9-25-10-18)27-17-12-29(13-17)21(31)14-8-26-28(3)11-14/h4-11,17,27H,12-13H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one has a molecular weight of 450.93 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 86294704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).