(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

C26H31F3N4O3 — CID 129119681

IUPAC(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCC(F)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3F)nc2)CC1
InChIInChI=1S/C26H31F3N4O3/c1-26(28,29)16-32-11-8-17(9-12-32)15-36-19-5-7-22(31-14-19)20-6-4-18(13-21(20)27)25(35)33-10-2-3-23(33)24(30)34/h4-7,13-14,17,23H,2-3,8-12,15-16H2,1H3,(H2,30,34)/t23-/m0/s1
InChIKeyIRFSWNNEBDWPSZ-QHCPKHFHSA-N
MW504.55 g/mol
LogP3.72
Rot. Bonds8

About (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 129119681) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID129119681
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCC(F)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3F)nc2)CC1
InChIInChI=1S/C26H31F3N4O3/c1-26(28,29)16-32-11-8-17(9-12-32)15-36-19-5-7-22(31-14-19)20-6-4-18(13-21(20)27)25(35)33-10-2-3-23(33)24(30)34/h4-7,13-14,17,23H,2-3,8-12,15-16H2,1H3,(H2,30,34)/t23-/m0/s1
InChIKeyIRFSWNNEBDWPSZ-QHCPKHFHSA-N
XLogP3.72
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109747
1-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017941
(2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109935
(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138673027
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109669
(2S)-1-[3-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147968
(2S)-1-[4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 134420619
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017676
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 129119681) is (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is CC(F)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3F)nc2)CC1.
What is the InChIKey of (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is IRFSWNNEBDWPSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-26(28,29)16-32-11-8-17(9-12-32)15-36-19-5-7-22(31-14-19)20-6-4-18(13-21(20)27)25(35)33-10-2-3-23(33)24(30)34/h4-7,13-14,17,23H,2-3,8-12,15-16H2,1H3,(H2,30,34)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[[1-(2,2-difluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129119681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).