cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C23H25F2N3O4 — CID 129261128

About cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129261128) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 129261128
• Molecular Formula: C23H25F2N3O4
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.18
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C23H25F2N3O4/c1-13-8-14(15-4-6-26-21(9-15)27-23(31)16-10-17(16)24)2-3-19(13)32-20-5-7-28(11-18(20)25)22(30)12-29/h2-4,6,8-9,16-18,20,29H,5,7,10-12H2,1H3,(H,26,27,31)/t16-,17+,18-,20+/m1/s1
• InChIKey: IHUAPQZPMWRBPE-RMJJICAUSA-N
• XLogP: 2.66
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129261128) is cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@@H]3F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is IHUAPQZPMWRBPE-RMJJICAUSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-13-8-14(15-4-6-26-21(9-15)27-23(31)16-10-17(16)24)2-3-19(13)32-20-5-7-28(11-18(20)25)22(30)12-29/h2-4,6,8-9,16-18,20,29H,5,7,10-12H2,1H3,(H,26,27,31)/t16-,17+,18-,20+/m1/s1.

What are the key properties of cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[4-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129261128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).