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

C24H31FN4O3 — CID 118919500

IUPAC2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)NC4COC4)cc3)C2)c1F
InChIInChI=1S/C24H31FN4O3/c1-3-10-26-23-22(25)21(8-11-27-23)29-12-9-20(13-29)32-19-6-4-17(5-7-19)16(2)24(30)28-18-14-31-15-18/h4-8,11,16,18,20H,3,9-10,12-15H2,1-2H3,(H,26,27)(H,28,30)/t16?,20-/m1/s1
InChIKeyMXMDYBZFBODMTP-OTOKDRCRSA-N
MW442.54 g/mol
LogP3.32
Rot. Bonds9

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

2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide (PubChem CID 118919500) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide
PubChem CID118919500
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)NC4COC4)cc3)C2)c1F
InChIInChI=1S/C24H31FN4O3/c1-3-10-26-23-22(25)21(8-11-27-23)29-12-9-20(13-29)32-19-6-4-17(5-7-19)16(2)24(30)28-18-14-31-15-18/h4-8,11,16,18,20H,3,9-10,12-15H2,1-2H3,(H,26,27)(H,28,30)/t16?,20-/m1/s1
InChIKeyMXMDYBZFBODMTP-OTOKDRCRSA-N
XLogP3.32
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide?
The IUPAC name of 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide (CID 118919500) is 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide?
The canonical SMILES for 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide is CCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)NC4COC4)cc3)C2)c1F.
What is the InChIKey of 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide?
The InChIKey is MXMDYBZFBODMTP-OTOKDRCRSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-3-10-26-23-22(25)21(8-11-27-23)29-12-9-20(13-29)32-19-6-4-17(5-7-19)16(2)24(30)28-18-14-31-15-18/h4-8,11,16,18,20H,3,9-10,12-15H2,1-2H3,(H,26,27)(H,28,30)/t16?,20-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide?
2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide has a molecular weight of 442.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-(oxetan-3-yl)propanamide is sourced from PubChem (CID 118919500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).