(2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine

C29H28F2N6O2 — CID 166556590

About (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine

(2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine (PubChem CID 166556590) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine.

Molecular Properties

• Compound Name: (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine
• PubChem CID: 166556590
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine
• SMILES: CO[C@H](C)CNCc1cc(F)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1
• InChI: InChI=1S/C29H28F2N6O2/c1-16(38-3)13-32-14-17-8-23(31)27-25(9-17)35-29(39-27)26-11-19(10-24(34-26)18-4-5-18)21-7-6-20(30)12-22(21)28-36-33-15-37(28)2/h6-12,15-16,18,32H,4-5,13-14H2,1-3H3/t16-/m1/s1
• InChIKey: DAHUSAHYAMLGDV-MRXNPFEDSA-N
• XLogP: 5.63
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine?

The IUPAC name of (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine (CID 166556590) is (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine.

What is the SMILES notation for (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine?

The canonical SMILES for (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine is CO[C@H](C)CNCc1cc(F)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1.

What is the InChIKey of (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine?

The InChIKey is DAHUSAHYAMLGDV-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-16(38-3)13-32-14-17-8-23(31)27-25(9-17)35-29(39-27)26-11-19(10-24(34-26)18-4-5-18)21-7-6-20(30)12-22(21)28-36-33-15-37(28)2/h6-12,15-16,18,32H,4-5,13-14H2,1-3H3/t16-/m1/s1.

What are the key properties of (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine?

(2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine has a molecular weight of 530.58 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-2-methoxypropan-1-amine is sourced from PubChem (CID 166556590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).