5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C23H24F2N6O — CID 167583773

About 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 167583773) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 167583773
• Molecular Formula: C23H24F2N6O
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.20
• IUPAC Name: 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1ncoc1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F
• InChI: InChI=1S/C23H24F2N6O/c1-13-21(32-12-28-13)19-8-5-15-16(6-7-18(15)30-19)20-17(23(2,24)25)11-27-22(31-20)29-14-4-3-9-26-10-14/h5-6,8,11-12,14,26H,3-4,7,9-10H2,1-2H3,(H,27,29,31)/t14-/m0/s1
• InChIKey: ZIGAXVHTCWFZKZ-AWEZNQCLSA-N
• XLogP: 4.10
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 167583773) is 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ncoc1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F.

What is the InChIKey of 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is ZIGAXVHTCWFZKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-13-21(32-12-28-13)19-8-5-15-16(6-7-18(15)30-19)20-17(23(2,24)25)11-27-22(31-20)29-14-4-3-9-26-10-14/h5-6,8,11-12,14,26H,3-4,7,9-10H2,1-2H3,(H,27,29,31)/t14-/m0/s1.

What are the key properties of 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 438.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 167583773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).