N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide

C28H30FN7O3 — CID 3190098

IUPACN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide
SMILESCOc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1
InChIInChI=1S/C28H30FN7O3/c1-28(2,3)31-27(38)25(20-12-14-30-15-13-20)35(17-19-8-7-9-21(16-19)39-4)24(37)18-36-33-26(32-34-36)22-10-5-6-11-23(22)29/h5-16,25H,17-18H2,1-4H3,(H,31,38)
InChIKeyNTVQKTCWCYHXED-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.57
Rot. Bonds9

About N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide

N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide (PubChem CID 3190098) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide
PubChem CID3190098
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC NameN-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide
SMILESCOc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1
InChIInChI=1S/C28H30FN7O3/c1-28(2,3)31-27(38)25(20-12-14-30-15-13-20)35(17-19-8-7-9-21(16-19)39-4)24(37)18-36-33-26(32-34-36)22-10-5-6-11-23(22)29/h5-16,25H,17-18H2,1-4H3,(H,31,38)
InChIKeyNTVQKTCWCYHXED-UHFFFAOYSA-N
XLogP3.57
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[(1-acetylpiperidin-4-yl)methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68724898
4-[2-[(4-carbamoylcyclohexyl)methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68795150
4-[2-[(4-acetamidocyclohexyl)methyl]tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68799256
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-(hydroxymethyl)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70269555
N-cyclopentyl-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 3180443
N-Cyclopentyl-2-((2-fluoro-benzyl)-{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-amino)-2-pyridin-4-yl-acetamide
CID 3180457
N-Cyclopentyl-2-((4-fluoro-benzyl)-{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-amino)-2-pyridin-4-yl-acetamide
CID 3180459
4-((5-(2-(3-methoxybenzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225439
N-[4-[[3-methoxy-5-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 118716804
4-[2-(cyclohexylmethyl)tetrazol-5-yl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 127027350
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581025
US10246426, Example 155
CID 118962136

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide (CID 3190098) is N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide is COc1cccc(CN(C(=O)Cn2nnc(-c3ccccc3F)n2)C(C(=O)NC(C)(C)C)c2ccncc2)c1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide?
The InChIKey is NTVQKTCWCYHXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-28(2,3)31-27(38)25(20-12-14-30-15-13-20)35(17-19-8-7-9-21(16-19)39-4)24(37)18-36-33-26(32-34-36)22-10-5-6-11-23(22)29/h5-16,25H,17-18H2,1-4H3,(H,31,38).
What are the key properties of N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide?
N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide has a molecular weight of 531.59 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-[(3-methoxyphenyl)methyl]amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3190098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).