5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C28H36F2N8 — CID 138961919

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(C3CC4C(CN3)NNC4c3nc4c(N5CCCCC5)cccc4[nH]3)c2)C1
InChIInChI=1S/C28H36F2N8/c29-28(30)7-10-37(17-28)16-18-11-19(14-31-13-18)22-12-20-23(15-32-22)35-36-25(20)27-33-21-5-4-6-24(26(21)34-27)38-8-2-1-3-9-38/h4-6,11,13-14,20,22-23,25,32,35-36H,1-3,7-10,12,15-17H2,(H,33,34)
InChIKeyVRFNKIRQEKGFEU-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.66
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961919) has the molecular formula C28H36F2N8 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961919
Molecular FormulaC28H36F2N8
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFC1(F)CCN(Cc2cncc(C3CC4C(CN3)NNC4c3nc4c(N5CCCCC5)cccc4[nH]3)c2)C1
InChIInChI=1S/C28H36F2N8/c29-28(30)7-10-37(17-28)16-18-11-19(14-31-13-18)22-12-20-23(15-32-22)35-36-25(20)27-33-21-5-4-6-24(26(21)34-27)38-8-2-1-3-9-38/h4-6,11,13-14,20,22-23,25,32,35-36H,1-3,7-10,12,15-17H2,(H,33,34)
InChIKeyVRFNKIRQEKGFEU-UHFFFAOYSA-N
XLogP3.66
TPSA84.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961919) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is FC1(F)CCN(Cc2cncc(C3CC4C(CN3)NNC4c3nc4c(N5CCCCC5)cccc4[nH]3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is VRFNKIRQEKGFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8/c29-28(30)7-10-37(17-28)16-18-11-19(14-31-13-18)22-12-20-23(15-32-22)35-36-25(20)27-33-21-5-4-6-24(26(21)34-27)38-8-2-1-3-9-38/h4-6,11,13-14,20,22-23,25,32,35-36H,1-3,7-10,12,15-17H2,(H,33,34).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 522.65 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).