1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea

C23H28F2N4O3 — CID 91668860

About 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea

1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea (PubChem CID 91668860) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea
• PubChem CID: 91668860
• Molecular Formula: C23H28F2N4O3
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.21
• IUPAC Name: 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea
• SMILES: CNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
• InChI: InChI=1S/C23H28F2N4O3/c1-15(28-22(30)26-2)16-3-5-18(6-4-16)32-20-9-10-29(13-20)21-8-7-19(12-27-21)31-14-17-11-23(17,24)25/h3-8,12,15,17,20H,9-11,13-14H2,1-2H3,(H2,26,28,30)/t15-,17?,20?/m0/s1
• InChIKey: BZKSKMLVLBFGTP-FVWXCPNNSA-N
• XLogP: 3.76
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea?

The IUPAC name of 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea (CID 91668860) is 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea.

What is the SMILES notation for 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea?

The canonical SMILES for 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea is CNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.

What is the InChIKey of 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea?

The InChIKey is BZKSKMLVLBFGTP-FVWXCPNNSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-15(28-22(30)26-2)16-3-5-18(6-4-16)32-20-9-10-29(13-20)21-8-7-19(12-27-21)31-14-17-11-23(17,24)25/h3-8,12,15,17,20H,9-11,13-14H2,1-2H3,(H2,26,28,30)/t15-,17?,20?/m0/s1.

What are the key properties of 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea?

1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea has a molecular weight of 446.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea is sourced from PubChem (CID 91668860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).