N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide

C25H35FN4O2 — CID 118919506

IUPACN-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)N[C@H](C)CC)cc3)C2)c1F
InChIInChI=1S/C25H35FN4O2/c1-5-13-27-24-23(26)22(11-14-28-24)30-15-12-21(16-30)32-20-9-7-19(8-10-20)18(4)25(31)29-17(3)6-2/h7-11,14,17-18,21H,5-6,12-13,15-16H2,1-4H3,(H,27,28)(H,29,31)/t17-,18?,21-/m1/s1
InChIKeyHCQLDFKWUHMLLW-IIAQOEISSA-N
MW442.58 g/mol
LogP4.72
Rot. Bonds10

About N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide

N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide (PubChem CID 118919506) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
PubChem CID118919506
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC NameN-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)N[C@H](C)CC)cc3)C2)c1F
InChIInChI=1S/C25H35FN4O2/c1-5-13-27-24-23(26)22(11-14-28-24)30-15-12-21(16-30)32-20-9-7-19(8-10-20)18(4)25(31)29-17(3)6-2/h7-11,14,17-18,21H,5-6,12-13,15-16H2,1-4H3,(H,27,28)(H,29,31)/t17-,18?,21-/m1/s1
InChIKeyHCQLDFKWUHMLLW-IIAQOEISSA-N
XLogP4.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10155760, Example 12
CID 118420154
US10155760, Example 27
CID 118420285
US10155760, Example 1
CID 118420330
US10155760, Example 5
CID 118420335
US9902722, Example 7
CID 118429852
(S)-N2-(2-(4-fluorophenoxy)ethyl)-N4-(1-phenylethyl)pyridine-2,4-diamine
CID 10450593
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393193
1-(2-Amino-4-pyridinyl)-3-[5-[4-[(ethoxyamino)methyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
CID 155535387
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]phenyl]-2-pyridinyl]acetamide
CID 168286154
US10155760, Example 11
CID 118419999
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3,5-difluorophenyl]-2-pyridinyl]acetamide
CID 118420466
US10155760, Example 13
CID 118429651

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide (CID 118919506) is N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide is CCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)N[C@H](C)CC)cc3)C2)c1F.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The InChIKey is HCQLDFKWUHMLLW-IIAQOEISSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-5-13-27-24-23(26)22(11-14-28-24)30-15-12-21(16-30)32-20-9-7-19(8-10-20)18(4)25(31)29-17(3)6-2/h7-11,14,17-18,21H,5-6,12-13,15-16H2,1-4H3,(H,27,28)(H,29,31)/t17-,18?,21-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide has a molecular weight of 442.58 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide is sourced from PubChem (CID 118919506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).