N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide

C21H21F4N3O3 — CID 135376448

IUPACN-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide
SMILESNc1ccc(CC(NC(=O)C2CCCC2)C(=O)COc2c(F)c(F)cc(F)c2F)cn1
InChIInChI=1S/C21H21F4N3O3/c22-13-8-14(23)19(25)20(18(13)24)31-10-16(29)15(7-11-5-6-17(26)27-9-11)28-21(30)12-3-1-2-4-12/h5-6,8-9,12,15H,1-4,7,10H2,(H2,26,27)(H,28,30)
InChIKeyLNRQWIKHDMFEPQ-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.09
Rot. Bonds8

About N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide

N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide (PubChem CID 135376448) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide
PubChem CID135376448
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC NameN-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide
SMILESNc1ccc(CC(NC(=O)C2CCCC2)C(=O)COc2c(F)c(F)cc(F)c2F)cn1
InChIInChI=1S/C21H21F4N3O3/c22-13-8-14(23)19(25)20(18(13)24)31-10-16(29)15(7-11-5-6-17(26)27-9-11)28-21(30)12-3-1-2-4-12/h5-6,8-9,12,15H,1-4,7,10H2,(H2,26,27)(H,28,30)
InChIKeyLNRQWIKHDMFEPQ-UHFFFAOYSA-N
XLogP3.09
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[1-(6-amino-3-pyridinyl)-4-(1,2-oxazol-3-yloxy)-3-oxobutan-2-yl]cyclopentanecarboxamide
CID 135376433
5-methylpyridin-2-amine;N-[2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]cyclopentanecarboxamide
CID 142471465
(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480333
2-[2-amino-5-[(2S)-2-[[3-[[5-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-(1,2-oxazol-3-yloxy)-3-oxobutyl]-2-pyridinyl]amino]cyclopentanecarbonyl]amino]-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-3-pyridinyl]-N-[(2R)-1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentane-1-carboxamide
CID 166824765
(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480242
N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide;tert-butyl N-[4-[4-chloro-2-(cyclopentanecarbonylamino)-3-oxobutyl]-2-pyridinyl]carbamate;tert-butyl N-[4-[2-(cyclopentanecarbonylamino)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-2-pyridinyl]carbamate;chloro(iodo)methane;methyl 2-(cyclopentanecarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate;2,3,5,6-tetrafluorophenol
CID 163691921
2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138616913
(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166806866
(3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 167250732
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 157151077
(3S)-3-[[1-(2-methoxyphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480108

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide (CID 135376448) is N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide is Nc1ccc(CC(NC(=O)C2CCCC2)C(=O)COc2c(F)c(F)cc(F)c2F)cn1.
What is the InChIKey of N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide?
The InChIKey is LNRQWIKHDMFEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c22-13-8-14(23)19(25)20(18(13)24)31-10-16(29)15(7-11-5-6-17(26)27-9-11)28-21(30)12-3-1-2-4-12/h5-6,8-9,12,15H,1-4,7,10H2,(H2,26,27)(H,28,30).
What are the key properties of N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide?
N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide has a molecular weight of 439.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-amino-3-pyridinyl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 135376448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).