1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

C28H40F2N4O3 — CID 67691970

About 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (PubChem CID 67691970) has the molecular formula C28H40F2N4O3 and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
• PubChem CID: 67691970
• Molecular Formula: C28H40F2N4O3
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.31
• IUPAC Name: 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
• SMILES: COC[C@@H](C)NC1CCC(Nc2cc(-c3cc(NCC4(OC)CCOCC4)ccc3F)c(F)cn2)CC1
• InChI: InChI=1S/C28H40F2N4O3/c1-19(17-35-2)33-20-4-6-21(7-5-20)34-27-15-24(26(30)16-31-27)23-14-22(8-9-25(23)29)32-18-28(36-3)10-12-37-13-11-28/h8-9,14-16,19-21,32-33H,4-7,10-13,17-18H2,1-3H3,(H,31,34)/t19-,20?,21?/m1/s1
• InChIKey: APUAPNDAPOTURV-QNGMFEMESA-N
• XLogP: 4.98
• TPSA: 76.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

The IUPAC name of 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (CID 67691970) is 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is COC[C@@H](C)NC1CCC(Nc2cc(-c3cc(NCC4(OC)CCOCC4)ccc3F)c(F)cn2)CC1.

What is the InChIKey of 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

The InChIKey is APUAPNDAPOTURV-QNGMFEMESA-N. The full InChI is InChI=1S/C28H40F2N4O3/c1-19(17-35-2)33-20-4-6-21(7-5-20)34-27-15-24(26(30)16-31-27)23-14-22(8-9-25(23)29)32-18-28(36-3)10-12-37-13-11-28/h8-9,14-16,19-21,32-33H,4-7,10-13,17-18H2,1-3H3,(H,31,34)/t19-,20?,21?/m1/s1.

What are the key properties of 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?

1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine has a molecular weight of 518.65 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 67691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).