1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C24H28F3N3O5S — CID 154940907

About 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 154940907) has the molecular formula C24H28F3N3O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 154940907
• Molecular Formula: C24H28F3N3O5S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: C[C@@H](CO)Nc1cccc(S(=O)(=O)NC(=O)C2(Oc3cc(F)ccc3C3CCC(F)(F)CC3)CC2)n1
• InChI: InChI=1S/C24H28F3N3O5S/c1-15(14-31)28-20-3-2-4-21(29-20)36(33,34)30-22(32)23(11-12-23)35-19-13-17(25)5-6-18(19)16-7-9-24(26,27)10-8-16/h2-6,13,15-16,31H,7-12,14H2,1H3,(H,28,29)(H,30,32)/t15-/m0/s1
• InChIKey: LDAGWYQHIUARSQ-HNNXBMFYSA-N
• XLogP: 3.72
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 154940907) is 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is C[C@@H](CO)Nc1cccc(S(=O)(=O)NC(=O)C2(Oc3cc(F)ccc3C3CCC(F)(F)CC3)CC2)n1.

What is the InChIKey of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is LDAGWYQHIUARSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28F3N3O5S/c1-15(14-31)28-20-3-2-4-21(29-20)36(33,34)30-22(32)23(11-12-23)35-19-13-17(25)5-6-18(19)16-7-9-24(26,27)10-8-16/h2-6,13,15-16,31H,7-12,14H2,1H3,(H,28,29)(H,30,32)/t15-/m0/s1.

What are the key properties of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).