N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C31H40FN9 — CID 138961979

About N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 138961979) has the molecular formula C31H40FN9 and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 138961979
• Molecular Formula: C31H40FN9
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.34
• IUPAC Name: N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CC(C)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)c1
• InChI: InChI=1S/C31H40FN9/c1-18(2)36-23-12-20(15-33-16-23)27-14-25-28(17-35-27)39-40-30(25)31-37-26-7-5-6-24(29(26)38-31)19-10-21(32)13-22(11-19)34-8-9-41(3)4/h5-7,10-13,15-16,18,25,27-28,30,34-36,39-40H,8-9,14,17H2,1-4H3,(H,37,38)
• InChIKey: PBILSZNFWVWBDP-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 104.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 138961979) is N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CC(C)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)c1.

What is the InChIKey of N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is PBILSZNFWVWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN9/c1-18(2)36-23-12-20(15-33-16-23)27-14-25-28(17-35-27)39-40-30(25)31-37-26-7-5-6-24(29(26)38-31)19-10-21(32)13-22(11-19)34-8-9-41(3)4/h5-7,10-13,15-16,18,25,27-28,30,34-36,39-40H,8-9,14,17H2,1-4H3,(H,37,38).

What are the key properties of N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 557.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 138961979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).