trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide

C22H24F2N4O4 — CID 129261127

About trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 129261127) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 129261127
• Molecular Formula: C22H24F2N4O4
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.18
• IUPAC Name: trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3F)ncn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C22H24F2N4O4/c1-12-6-13(17-8-20(26-11-25-17)27-22(31)14-7-15(14)23)2-3-18(12)32-19-4-5-28(9-16(19)24)21(30)10-29/h2-3,6,8,11,14-16,19,29H,4-5,7,9-10H2,1H3,(H,25,26,27,31)/t14-,15-,16-,19+/m1/s1
• InChIKey: KEQFROZKGRJLOH-NNFUDEMPSA-N
• XLogP: 2.06
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 129261127) is trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide is Cc1cc(-c2cc(NC(=O)[C@@H]3C[C@H]3F)ncn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The InChIKey is KEQFROZKGRJLOH-NNFUDEMPSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-12-6-13(17-8-20(26-11-25-17)27-22(31)14-7-15(14)23)2-3-18(12)32-19-4-5-28(9-16(19)24)21(30)10-29/h2-3,6,8,11,14-16,19,29H,4-5,7,9-10H2,1H3,(H,25,26,27,31)/t14-,15-,16-,19+/m1/s1.

What are the key properties of trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-2-fluoro-N-[6-[4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129261127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).