5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

C23H22F3N7O3 — CID 121262302

About 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 121262302) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 121262302
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2nccc(Nc3cnn(C(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CCO)C[C@H]1F
• InChI: InChI=1S/C23H22F3N7O3/c24-17-13-32(21(35)5-8-34)7-4-19(17)36-18-2-1-14(9-15(18)10-27)22-28-6-3-20(31-22)30-16-11-29-33(12-16)23(25)26/h1-3,6,9,11-12,17,19,23,34H,4-5,7-8,13H2,(H,28,30,31)/t17-,19+/m1/s1
• InChIKey: DDAMFGWJEOOQRD-MJGOQNOKSA-N
• XLogP: 3.05
• TPSA: 129.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (CID 121262302) is 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2nccc(Nc3cnn(C(F)F)c3)n2)ccc1O[C@H]1CCN(C(=O)CCO)C[C@H]1F.

What is the InChIKey of 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is DDAMFGWJEOOQRD-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c24-17-13-32(21(35)5-8-34)7-4-19(17)36-18-2-1-14(9-15(18)10-27)22-28-6-3-20(31-22)30-16-11-29-33(12-16)23(25)26/h1-3,6,9,11-12,17,19,23,34H,4-5,7-8,13H2,(H,28,30,31)/t17-,19+/m1/s1.

What are the key properties of 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 501.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).