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

C23H26F2N4O4 — CID 129256250

IUPACN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C23H26F2N4O4/c24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14/h3-5,7,9-10,14,20,30H,1-2,6,8,11-13,26H2,(H,27,28,32)/t20-/m0/s1
InChIKeySOXODGINTBNWMF-FQEVSTJZSA-N
MW460.48 g/mol
LogP2.16
Rot. Bonds7

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

N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256250) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256250
Molecular FormulaC23H26F2N4O4
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC NameN-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C23H26F2N4O4/c24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14/h3-5,7,9-10,14,20,30H,1-2,6,8,11-13,26H2,(H,27,28,32)/t20-/m0/s1
InChIKeySOXODGINTBNWMF-FQEVSTJZSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256250) is N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is SOXODGINTBNWMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c24-23(25)13-29(21(31)12-30)8-6-20(23)33-19-4-3-15(9-16(19)11-26)18-10-17(5-7-27-18)28-22(32)14-1-2-14/h3-5,7,9-10,14,20,30H,1-2,6,8,11-13,26H2,(H,27,28,32)/t20-/m0/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 460.48 g/mol, XLogP of 2.16, 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-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).