3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid

C34H29F2N3O4 — CID 177320769

About 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid

3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid (PubChem CID 177320769) has the molecular formula C34H29F2N3O4 and a molecular weight of 581.62 g/mol. Its IUPAC name is 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid
• PubChem CID: 177320769
• Molecular Formula: C34H29F2N3O4
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.21
• IUPAC Name: 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid
• SMILES: C=C(Cc1cc(F)c(-c2cccc(OCc3ccc(C#N)cc3)n2)cc1F)N(CC1CCO1)c1cc(C(=O)O)ccc1C
• InChI: InChI=1S/C34H29F2N3O4/c1-21-6-11-25(34(40)41)16-32(21)39(19-27-12-13-42-27)22(2)14-26-15-30(36)28(17-29(26)35)31-4-3-5-33(38-31)43-20-24-9-7-23(18-37)8-10-24/h3-11,15-17,27H,2,12-14,19-20H2,1H3,(H,40,41)
• InChIKey: QOSANGFPYRLXAV-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid (CID 177320769) is 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid is C=C(Cc1cc(F)c(-c2cccc(OCc3ccc(C#N)cc3)n2)cc1F)N(CC1CCO1)c1cc(C(=O)O)ccc1C.

What is the InChIKey of 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid?

The InChIKey is QOSANGFPYRLXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N3O4/c1-21-6-11-25(34(40)41)16-32(21)39(19-27-12-13-42-27)22(2)14-26-15-30(36)28(17-29(26)35)31-4-3-5-33(38-31)43-20-24-9-7-23(18-37)8-10-24/h3-11,15-17,27H,2,12-14,19-20H2,1H3,(H,40,41).

What are the key properties of 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid?

3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid has a molecular weight of 581.62 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]prop-1-en-2-yl-(oxetan-2-ylmethyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 177320769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).