N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide

C25H32FN3O3 — CID 91668795

IUPACN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)F)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C25H32FN3O3/c1-17(28-24(30)25(2,3)26)19-6-8-21(9-7-19)32-22-11-13-29(15-22)20-10-12-27-23(14-20)31-16-18-4-5-18/h6-10,12,14,17-18,22H,4-5,11,13,15-16H2,1-3H3,(H,28,30)/t17-,22?/m0/s1
InChIKeyXQGVHGXPMRAXNM-LBOXEOMUSA-N
MW441.55 g/mol
LogP4.45
Rot. Bonds9

About N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide

N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide (PubChem CID 91668795) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide
PubChem CID91668795
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)F)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C25H32FN3O3/c1-17(28-24(30)25(2,3)26)19-6-8-21(9-7-19)32-22-11-13-29(15-22)20-10-12-27-23(14-20)31-16-18-4-5-18/h6-10,12,14,17-18,22H,4-5,11,13,15-16H2,1-3H3,(H,28,30)/t17-,22?/m0/s1
InChIKeyXQGVHGXPMRAXNM-LBOXEOMUSA-N
XLogP4.45
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Pyridin-4-yl-2-p-tolyloxy-acetamide
CID 572152
2-(4-Isopropyl-phenoxy)-N-pyridin-4-yl-acetamide
CID 798146
2-(4-methylphenoxy)-N-4-pyridinylpropanamide
CID 6472042
N-[(2S)-4-(4-{[6-(propan-2-yloxy)pyridin-3-yl]oxy}phenyl)butan-2-yl]acetamide
CID 44554862
N-(4-(4-(5-(cyclopentyloxy)pyridin-2-yloxy)phenyl)butan-2-yl)acetamide
CID 44608464
N-{3-[4-(5-Isopropoxypyridin-2-yloxy)phenyl]-1-methylpropyl}acetamide
CID 44608623
N-{3-[4-(6-Isopropoxypyridin-3-yloxy)phenyl]-1-methylpropyl}cyclopropanecarboxamide
CID 49855401
(S)-N-(4-(4-(5-isopropoxypyridin-2-yloxy)phenyl)butan-2-yl)acetamide
CID 49855598
N-[(2S)-4-[4-[(6-propan-2-yloxy-3-pyridinyl)oxy]phenyl]butan-2-yl]cyclopropanecarboxamide
CID 49855600
Acetamide, N-[(1S)-1-methyl-3-[4-[[6-(1-methylethoxy)-3-pyridinyl]oxy]phenyl]propyl]-
CID 67071746
(1S,2S)-2-Phenyl-cyclopropanecarboxylic acid [(S)-1-(6-isopropoxy-pyridin-3-yl)-ethyl]-amide
CID 71201914
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 71201939

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide (CID 91668795) is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)F)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide?
The InChIKey is XQGVHGXPMRAXNM-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-17(28-24(30)25(2,3)26)19-6-8-21(9-7-19)32-22-11-13-29(15-22)20-10-12-27-23(14-20)31-16-18-4-5-18/h6-10,12,14,17-18,22H,4-5,11,13,15-16H2,1-3H3,(H,28,30)/t17-,22?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide?
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide has a molecular weight of 441.55 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 91668795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).