N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

C40H33F2N7O5 — CID 157158224

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1.NCC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1
InChIInChI=1S/C20H17FN4O2.C20H16FN3O3/c21-16-2-1-3-18(10-16)25(20(27)14-6-8-23-9-7-14)13-17-5-4-15(12-24-17)19(26)11-22;1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14/h1-10,12H,11,13,22H2;2-12H,13H2,1H3
InChIKeyAMBGLTRUYLWGOC-UHFFFAOYSA-N
MW729.74 g/mol
LogP5.85
Rot. Bonds11

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (PubChem CID 157158224) has the molecular formula C40H33F2N7O5 and a molecular weight of 729.74 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
PubChem CID157158224
Molecular FormulaC40H33F2N7O5
Molecular Weight729.74 g/mol
Exact Mass729.25
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1.NCC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1
InChIInChI=1S/C20H17FN4O2.C20H16FN3O3/c21-16-2-1-3-18(10-16)25(20(27)14-6-8-23-9-7-14)13-17-5-4-15(12-24-17)19(26)11-22;1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14/h1-10,12H,11,13,22H2;2-12H,13H2,1H3
InChIKeyAMBGLTRUYLWGOC-UHFFFAOYSA-N
XLogP5.85
TPSA161.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.74
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

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Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
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Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
(3RS)-3-amino-2,3-dihydro-5-(2-fluorophenyl)-1-(3-methoxycarbonylpyridin-2-yl)methyl-1H-1,4-benzodiazepin-2-one
CID 19081311
Methyl 6-{[4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]methyl}nicotinate
CID 22049922
5-Carbamoyl-2-[2-(4-fluoro-phenyl)-ethyl]-6-isobutyl-4-{4-[(pyridine-3-ylmethyl)-carbamoyl]-phenyl}-nicotinic acid ethyl ester
CID 24999908
Ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 24999910
Methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 54673303
methyl 2-[[(3S)-3-amino-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]methyl]pyridine-3-carboxylate
CID 67617457
Methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 87762500

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate (CID 157158224) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1.NCC(=O)c1ccc(CN(C(=O)c2ccncc2)c2cccc(F)c2)nc1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
The InChIKey is AMBGLTRUYLWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2.C20H16FN3O3/c21-16-2-1-3-18(10-16)25(20(27)14-6-8-23-9-7-14)13-17-5-4-15(12-24-17)19(26)11-22;1-27-20(26)15-5-6-17(23-12-15)13-24(18-4-2-3-16(21)11-18)19(25)14-7-9-22-10-8-14/h1-10,12H,11,13,22H2;2-12H,13H2,1H3.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate has a molecular weight of 729.74 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-4-carboxamide;methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 157158224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).