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

C23H29F3N4O2 — CID 118919515

IUPACN-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)NCC(F)F)cc3)C2)c1F
InChIInChI=1S/C23H29F3N4O2/c1-3-10-27-22-21(26)19(8-11-28-22)30-12-9-18(14-30)32-17-6-4-16(5-7-17)15(2)23(31)29-13-20(24)25/h4-8,11,15,18,20H,3,9-10,12-14H2,1-2H3,(H,27,28)(H,29,31)/t15?,18-/m1/s1
InChIKeyUXJHVKZEXYYUMM-KPMSDPLLSA-N
MW450.51 g/mol
LogP4.19
Rot. Bonds10

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

N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide (PubChem CID 118919515) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
PubChem CID118919515
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC NameN-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc(C(C)C(=O)NCC(F)F)cc3)C2)c1F
InChIInChI=1S/C23H29F3N4O2/c1-3-10-27-22-21(26)19(8-11-28-22)30-12-9-18(14-30)32-17-6-4-16(5-7-17)15(2)23(31)29-13-20(24)25/h4-8,11,15,18,20H,3,9-10,12-14H2,1-2H3,(H,27,28)(H,29,31)/t15?,18-/m1/s1
InChIKeyUXJHVKZEXYYUMM-KPMSDPLLSA-N
XLogP4.19
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide (CID 118919515) is N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-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)NCC(F)F)cc3)C2)c1F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The InChIKey is UXJHVKZEXYYUMM-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-3-10-27-22-21(26)19(8-11-28-22)30-12-9-18(14-30)32-17-6-4-16(5-7-17)15(2)23(31)29-13-20(24)25/h4-8,11,15,18,20H,3,9-10,12-14H2,1-2H3,(H,27,28)(H,29,31)/t15?,18-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide has a molecular weight of 450.51 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[4-[(3R)-1-[3-fluoro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propanamide is sourced from PubChem (CID 118919515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).