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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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).