(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide

C23H26F2N4O4 — CID 129256248

IUPAC(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3C[C@@H]3F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H26F2N4O4/c24-17-9-16(17)23(32)28-15-3-5-27-19(8-15)13-1-2-20(14(7-13)10-26)33-21-4-6-29(11-18(21)25)22(31)12-30/h1-3,5,7-8,16-18,21,30H,4,6,9-12,26H2,(H,27,28,32)/t16?,17-,18+,21-/m0/s1
InChIKeyMWYRFQVMRNGRHK-RHXYGLJOSA-N
MW460.48 g/mol
LogP1.81
Rot. Bonds7

About (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide

(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 129256248) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID129256248
Molecular FormulaC23H26F2N4O4
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3C[C@@H]3F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H26F2N4O4/c24-17-9-16(17)23(32)28-15-3-5-27-19(8-15)13-1-2-20(14(7-13)10-26)33-21-4-6-29(11-18(21)25)22(31)12-30/h1-3,5,7-8,16-18,21,30H,4,6,9-12,26H2,(H,27,28,32)/t16?,17-,18+,21-/m0/s1
InChIKeyMWYRFQVMRNGRHK-RHXYGLJOSA-N
XLogP1.81
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide (CID 129256248) is (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide is NCc1cc(-c2cc(NC(=O)C3C[C@@H]3F)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is MWYRFQVMRNGRHK-RHXYGLJOSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c24-17-9-16(17)23(32)28-15-3-5-27-19(8-15)13-1-2-20(14(7-13)10-26)33-21-4-6-29(11-18(21)25)22(31)12-30/h1-3,5,7-8,16-18,21,30H,4,6,9-12,26H2,(H,27,28,32)/t16?,17-,18+,21-/m0/s1.
What are the key properties of (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide?
(2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 129256248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).