4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

C27H24F2N6O5 — CID 129244035

About 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid

4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 129244035) has the molecular formula C27H24F2N6O5 and a molecular weight of 550.52 g/mol. Its IUPAC name is 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
• PubChem CID: 129244035
• Molecular Formula: C27H24F2N6O5
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.18
• IUPAC Name: 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
• SMILES: COc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(OC4CCN(C(=O)O)CC4(F)F)c(C#N)c3)ncn2)cn1
• InChI: InChI=1S/C27H24F2N6O5/c1-39-24-5-3-16(12-31-24)18-9-19(18)25(36)34-23-10-20(32-14-33-23)15-2-4-21(17(8-15)11-30)40-22-6-7-35(26(37)38)13-27(22,28)29/h2-5,8,10,12,14,18-19,22H,6-7,9,13H2,1H3,(H,37,38)(H,32,33,34,36)/t18-,19+,22?/m0/s1
• InChIKey: VGSGUYWJTHNZFO-ZKTCVHQMSA-N
• XLogP: 3.93
• TPSA: 150.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?

The IUPAC name of 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid (CID 129244035) is 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is COc1ccc([C@@H]2C[C@H]2C(=O)Nc2cc(-c3ccc(OC4CCN(C(=O)O)CC4(F)F)c(C#N)c3)ncn2)cn1.

What is the InChIKey of 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?

The InChIKey is VGSGUYWJTHNZFO-ZKTCVHQMSA-N. The full InChI is InChI=1S/C27H24F2N6O5/c1-39-24-5-3-16(12-31-24)18-9-19(18)25(36)34-23-10-20(32-14-33-23)15-2-4-21(17(8-15)11-30)40-22-6-7-35(26(37)38)13-27(22,28)29/h2-5,8,10,12,14,18-19,22H,6-7,9,13H2,1H3,(H,37,38)(H,32,33,34,36)/t18-,19+,22?/m0/s1.

What are the key properties of 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid?

4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 550.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 129244035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).