N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C23H23F2N5O5 — CID 129261015

About N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129261015) has the molecular formula C23H23F2N5O5 and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
• PubChem CID: 129261015
• Molecular Formula: C23H23F2N5O5
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
• SMILES: N#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F
• InChI: InChI=1S/C23H23F2N5O5/c24-23(25)11-30(22(34)17(32)10-31)6-5-19(23)35-18-4-3-14(7-15(18)9-26)16-8-20(28-12-27-16)29-21(33)13-1-2-13/h3-4,7-8,12-13,17,19,31-32H,1-2,5-6,10-11H2,(H,27,28,29,33)/t17-,19?/m0/s1
• InChIKey: LLXZEVIFRFWECG-KKFHFHRHSA-N
• XLogP: 1.33
• TPSA: 148.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129261015) is N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.

What is the InChIKey of N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

The InChIKey is LLXZEVIFRFWECG-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H23F2N5O5/c24-23(25)11-30(22(34)17(32)10-31)6-5-19(23)35-18-4-3-14(7-15(18)9-26)16-8-20(28-12-27-16)29-21(33)13-1-2-13/h3-4,7-8,12-13,17,19,31-32H,1-2,5-6,10-11H2,(H,27,28,29,33)/t17-,19?/m0/s1.

What are the key properties of N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?

N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 487.46 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129261015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).