1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea

C21H27FN6O2 — CID 10431940

IUPAC1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea
SMILESCN1CCC(C(=O)N2Cc3c(NC(=O)Nc4cccc(F)c4)n[nH]c3C2(C)C)CC1
InChIInChI=1S/C21H27FN6O2/c1-21(2)17-16(12-28(21)19(29)13-7-9-27(3)10-8-13)18(26-25-17)24-20(30)23-15-6-4-5-14(22)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H3,23,24,25,26,30)
InChIKeyQVMLLKMJKQGGDX-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.11
Rot. Bonds3

About 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea

1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea (PubChem CID 10431940) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea
PubChem CID10431940
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea
SMILESCN1CCC(C(=O)N2Cc3c(NC(=O)Nc4cccc(F)c4)n[nH]c3C2(C)C)CC1
InChIInChI=1S/C21H27FN6O2/c1-21(2)17-16(12-28(21)19(29)13-7-9-27(3)10-8-13)18(26-25-17)24-20(30)23-15-6-4-5-14(22)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H3,23,24,25,26,30)
InChIKeyQVMLLKMJKQGGDX-UHFFFAOYSA-N
XLogP3.11
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea (CID 10431940) is 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea is CN1CCC(C(=O)N2Cc3c(NC(=O)Nc4cccc(F)c4)n[nH]c3C2(C)C)CC1.
What is the InChIKey of 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea?
The InChIKey is QVMLLKMJKQGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-21(2)17-16(12-28(21)19(29)13-7-9-27(3)10-8-13)18(26-25-17)24-20(30)23-15-6-4-5-14(22)11-15/h4-6,11,13H,7-10,12H2,1-3H3,(H3,23,24,25,26,30).
What are the key properties of 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea?
1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea has a molecular weight of 414.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 10431940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).