[6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone

C20H27FN6O — CID 59334013

IUPAC[6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone
SMILESCc1cccc(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1
InChIInChI=1S/C20H27FN6O/c1-13-6-5-7-15(22-13)23-17-14-12-27(19(2,3)16(14)24-25-17)18(28)20(21)8-10-26(4)11-9-20/h5-7H,8-12H2,1-4H3,(H2,22,23,24,25)
InChIKeyQQXRXXYLRNDAPS-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.87
Rot. Bonds3

About [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone

[6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone (PubChem CID 59334013) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone
PubChem CID59334013
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name[6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone
SMILESCc1cccc(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1
InChIInChI=1S/C20H27FN6O/c1-13-6-5-7-15(22-13)23-17-14-12-27(19(2,3)16(14)24-25-17)18(28)20(21)8-10-26(4)11-9-20/h5-7H,8-12H2,1-4H3,(H2,22,23,24,25)
InChIKeyQQXRXXYLRNDAPS-UHFFFAOYSA-N
XLogP2.87
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?
The IUPAC name of [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone (CID 59334013) is [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone is Cc1cccc(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.
What is the InChIKey of [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?
The InChIKey is QQXRXXYLRNDAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-13-6-5-7-15(22-13)23-17-14-12-27(19(2,3)16(14)24-25-17)18(28)20(21)8-10-26(4)11-9-20/h5-7H,8-12H2,1-4H3,(H2,22,23,24,25).
What are the key properties of [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?
[6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone has a molecular weight of 386.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-3-[(6-methyl-2-pyridinyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 59334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).