N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide

C23H22F4N6O3 — CID 163547872

About N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide

N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide (PubChem CID 163547872) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 163547872
• Molecular Formula: C23H22F4N6O3
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide
• SMILES: O=C(N[C@@]1(C(O)NCc2ccc(Nc3cc(F)ccc3C(F)(F)F)cn2)CCOC1)c1cncnc1
• InChI: InChI=1S/C23H22F4N6O3/c24-15-1-4-18(23(25,26)27)19(7-15)32-17-3-2-16(30-11-17)10-31-21(35)22(5-6-36-12-22)33-20(34)14-8-28-13-29-9-14/h1-4,7-9,11,13,21,31-32,35H,5-6,10,12H2,(H,33,34)/t21?,22-/m0/s1
• InChIKey: FGOVWWJBJXPONS-KEKNWZKVSA-N
• XLogP: 2.77
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide (CID 163547872) is N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide is O=C(N[C@@]1(C(O)NCc2ccc(Nc3cc(F)ccc3C(F)(F)F)cn2)CCOC1)c1cncnc1.

What is the InChIKey of N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide?

The InChIKey is FGOVWWJBJXPONS-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c24-15-1-4-18(23(25,26)27)19(7-15)32-17-3-2-16(30-11-17)10-31-21(35)22(5-6-36-12-22)33-20(34)14-8-28-13-29-9-14/h1-4,7-9,11,13,21,31-32,35H,5-6,10,12H2,(H,33,34)/t21?,22-/m0/s1.

What are the key properties of N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide?

N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 506.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 163547872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).