N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate

C45H52F6N6O10 — CID 158535492

IUPACN-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate
SMILESCOC(C)(C)C(=O)NC(Cc1ccnc(N)c1)C(=O)COc1c(F)ccc(F)c1F.COC(C)(C)C(=O)NC(Cc1ccnc(NC(=O)OC(C)(C)C)c1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C25H30F3N3O6.C20H22F3N3O4/c1-24(2,3)37-23(34)31-19-12-14(9-10-29-19)11-17(30-22(33)25(4,5)35-6)18(32)13-36-21-16(27)8-7-15(26)20(21)28;1-20(2,29-3)19(28)26-14(8-11-6-7-25-16(24)9-11)15(27)10-30-18-13(22)5-4-12(21)17(18)23/h7-10,12,17H,11,13H2,1-6H3,(H,30,33)(H,29,31,34);4-7,9,14H,8,10H2,1-3H3,(H2,24,25)(H,26,28)
InChIKeyHNWVMNFGNUEJSU-UHFFFAOYSA-N
MW950.93 g/mol
LogP6.13
Rot. Bonds19

About N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate

N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate (PubChem CID 158535492) has the molecular formula C45H52F6N6O10 and a molecular weight of 950.93 g/mol. Its IUPAC name is N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound NameN-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate
PubChem CID158535492
Molecular FormulaC45H52F6N6O10
Molecular Weight950.93 g/mol
Exact Mass950.36
IUPAC NameN-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate
SMILESCOC(C)(C)C(=O)NC(Cc1ccnc(N)c1)C(=O)COc1c(F)ccc(F)c1F.COC(C)(C)C(=O)NC(Cc1ccnc(NC(=O)OC(C)(C)C)c1)C(=O)COc1c(F)ccc(F)c1F
InChIInChI=1S/C25H30F3N3O6.C20H22F3N3O4/c1-24(2,3)37-23(34)31-19-12-14(9-10-29-19)11-17(30-22(33)25(4,5)35-6)18(32)13-36-21-16(27)8-7-15(26)20(21)28;1-20(2,29-3)19(28)26-14(8-11-6-7-25-16(24)9-11)15(27)10-30-18-13(22)5-4-12(21)17(18)23/h7-10,12,17H,11,13H2,1-6H3,(H,30,33)(H,29,31,34);4-7,9,14H,8,10H2,1-3H3,(H2,24,25)(H,26,28)
InChIKeyHNWVMNFGNUEJSU-UHFFFAOYSA-N
XLogP6.13
TPSA219.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.93
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 167264328
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid
CID 174445090
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
CID 159804877
methyl (5S)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 171790813
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate?
The IUPAC name of N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate (CID 158535492) is N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate.
What is the SMILES notation for N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate?
The canonical SMILES for N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate is COC(C)(C)C(=O)NC(Cc1ccnc(N)c1)C(=O)COc1c(F)ccc(F)c1F.COC(C)(C)C(=O)NC(Cc1ccnc(NC(=O)OC(C)(C)C)c1)C(=O)COc1c(F)ccc(F)c1F.
What is the InChIKey of N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate?
The InChIKey is HNWVMNFGNUEJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O6.C20H22F3N3O4/c1-24(2,3)37-23(34)31-19-12-14(9-10-29-19)11-17(30-22(33)25(4,5)35-6)18(32)13-36-21-16(27)8-7-15(26)20(21)28;1-20(2,29-3)19(28)26-14(8-11-6-7-25-16(24)9-11)15(27)10-30-18-13(22)5-4-12(21)17(18)23/h7-10,12,17H,11,13H2,1-6H3,(H,30,33)(H,29,31,34);4-7,9,14H,8,10H2,1-3H3,(H2,24,25)(H,26,28).
What are the key properties of N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate?
N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate has a molecular weight of 950.93 g/mol, XLogP of 6.13, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-4-pyridinyl)-3-oxo-4-(2,3,6-trifluorophenoxy)butan-2-yl]-2-methoxy-2-methylpropanamide;tert-butyl N-[4-[2-[(2-methoxy-2-methylpropanoyl)amino]-3-oxo-4-(2,3,6-trifluorophenoxy)butyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 158535492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).