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

C23H27FN4O4 — CID 129256254

IUPACN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H27FN4O4/c24-18-12-28(22(30)13-29)8-6-21(18)32-20-4-3-15(9-16(20)11-25)19-10-17(5-7-26-19)27-23(31)14-1-2-14/h3-5,7,9-10,14,18,21,29H,1-2,6,8,11-13,25H2,(H,26,27,31)/t18-,21+/m1/s1
InChIKeyBLOSDXLSMDIDLO-NQIIRXRSSA-N
MW442.49 g/mol
LogP1.87
Rot. Bonds7

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

N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256254) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256254
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C23H27FN4O4/c24-18-12-28(22(30)13-29)8-6-21(18)32-20-4-3-15(9-16(20)11-25)19-10-17(5-7-26-19)27-23(31)14-1-2-14/h3-5,7,9-10,14,18,21,29H,1-2,6,8,11-13,25H2,(H,26,27,31)/t18-,21+/m1/s1
InChIKeyBLOSDXLSMDIDLO-NQIIRXRSSA-N
XLogP1.87
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301951
N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668600
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-5-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668649
N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668662
N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide
CID 91668724
N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 91668738
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 91668783
(2R)-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
CID 91668785
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide
CID 91668789
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide
CID 91668795
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
CID 91668796
(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
CID 91668819

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256254) is N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is BLOSDXLSMDIDLO-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H27FN4O4/c24-18-12-28(22(30)13-29)8-6-21(18)32-20-4-3-15(9-16(20)11-25)19-10-17(5-7-26-19)27-23(31)14-1-2-14/h3-5,7,9-10,14,18,21,29H,1-2,6,8,11-13,25H2,(H,26,27,31)/t18-,21+/m1/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 442.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).