N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide

C29H34FN5O2 — CID 156907056

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CNNC2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H34FN5O2/c1-29(2,3)23-9-11-25(12-10-23)35(28(37)22-18-33-34-19-22)26(21-7-5-14-31-17-21)27(36)32-15-13-20-6-4-8-24(30)16-20/h4-12,14,16-17,22,26,33-34H,13,15,18-19H2,1-3H3,(H,32,36)
InChIKeyNUIMWGUAOFETHW-UHFFFAOYSA-N
MW503.62 g/mol
LogP3.68
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide (PubChem CID 156907056) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide
PubChem CID156907056
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CNNC2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C29H34FN5O2/c1-29(2,3)23-9-11-25(12-10-23)35(28(37)22-18-33-34-19-22)26(21-7-5-14-31-17-21)27(36)32-15-13-20-6-4-8-24(30)16-20/h4-12,14,16-17,22,26,33-34H,13,15,18-19H2,1-3H3,(H,32,36)
InChIKeyNUIMWGUAOFETHW-UHFFFAOYSA-N
XLogP3.68
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-tribromo-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396357
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
CID 52932923
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895788
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
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CID 162396338
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CID 145964467
4-(3-(2-fluorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16067972
N5-(2-fluorobenzyl)-N1,N1-diisopropyl-3-phenyl-2-(pyridin-3-yl)pentanediamide
CID 16068516
N-[(3S,4R)-4-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 146643591
WO2021219089, INSCoV-110A
CID 162533584
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 77890077

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide (CID 156907056) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CNNC2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide?
The InChIKey is NUIMWGUAOFETHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-29(2,3)23-9-11-25(12-10-23)35(28(37)22-18-33-34-19-22)26(21-7-5-14-31-17-21)27(36)32-15-13-20-6-4-8-24(30)16-20/h4-12,14,16-17,22,26,33-34H,13,15,18-19H2,1-3H3,(H,32,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]pyrazolidine-4-carboxamide is sourced from PubChem (CID 156907056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).