N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide

C20H24F2N6O2 — CID 10093469

IUPACN-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cc(F)cc(F)c3)c2CN1C(=O)N1CCC(N)CC1
InChIInChI=1S/C20H24F2N6O2/c1-20(2)16-15(10-28(20)19(30)27-5-3-14(23)4-6-27)17(26-25-16)24-18(29)11-7-12(21)9-13(22)8-11/h7-9,14H,3-6,10,23H2,1-2H3,(H2,24,25,26,29)
InChIKeyBXBNIKJQUYZKJP-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.53
Rot. Bonds2

About N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide

N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide (PubChem CID 10093469) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
PubChem CID10093469
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC NameN-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cc(F)cc(F)c3)c2CN1C(=O)N1CCC(N)CC1
InChIInChI=1S/C20H24F2N6O2/c1-20(2)16-15(10-28(20)19(30)27-5-3-14(23)4-6-27)17(26-25-16)24-18(29)11-7-12(21)9-13(22)8-11/h7-9,14H,3-6,10,23H2,1-2H3,(H2,24,25,26,29)
InChIKeyBXBNIKJQUYZKJP-UHFFFAOYSA-N
XLogP2.53
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide?
The IUPAC name of N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide (CID 10093469) is N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide?
The canonical SMILES for N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide is CC1(C)c2[nH]nc(NC(=O)c3cc(F)cc(F)c3)c2CN1C(=O)N1CCC(N)CC1.
What is the InChIKey of N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide?
The InChIKey is BXBNIKJQUYZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-20(2)16-15(10-28(20)19(30)27-5-3-14(23)4-6-27)17(26-25-16)24-18(29)11-7-12(21)9-13(22)8-11/h7-9,14H,3-6,10,23H2,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide?
N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide has a molecular weight of 418.45 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide is sourced from PubChem (CID 10093469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).