1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone

C23H30FN5O3 — CID 143851853

About 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone

1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone (PubChem CID 143851853) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
• PubChem CID: 143851853
• Molecular Formula: C23H30FN5O3
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.23
• IUPAC Name: 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
• SMILES: COCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@H](OC)C4)CC3)cc2F)n1
• InChI: InChI=1S/C23H30FN5O3/c1-31-12-11-29-16-25-23(26-29)20-4-3-18(13-21(20)24)17-5-9-28(10-6-17)22(30)15-27-8-7-19(14-27)32-2/h3-5,13,16,19H,6-12,14-15H2,1-2H3/t19-/m0/s1
• InChIKey: PHDCPNUFMGSNSC-IBGZPJMESA-N
• XLogP: 2.07
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone (CID 143851853) is 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone is COCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@H](OC)C4)CC3)cc2F)n1.

What is the InChIKey of 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?

The InChIKey is PHDCPNUFMGSNSC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-31-12-11-29-16-25-23(26-29)20-4-3-18(13-21(20)24)17-5-9-28(10-6-17)22(30)15-27-8-7-19(14-27)32-2/h3-5,13,16,19H,6-12,14-15H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone?

1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 443.52 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[(3S)-3-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143851853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).